List updated from PubMed 10.01.2012. Updated annually.

Bach A, Clausen BH, Møller M, Vestergaard B, Chi CN, Round A, Sørensen PL, Nissen KB, Kastrup JS, Gajhede M, Jemth P, Kristensen AS, Lundström P, Lambertsen KL, Strømgaard K. A high-affinity, dimeric inhibitor of PSD-95 bivalently interacts with PDZ1-2 and protects against ischemic brain damage. Proc Natl Acad Sci U S A (PNAS). 2012, 109(9):3317-3322.

Kaae BH, Harpsøe K, Kvist T, Mathiesen JM, Mølck C, Gloriam DE, Jimenez HN, Uberti MA, Nielsen SM, Nielsen B, Bräuner-Osborne H, Sauerberg P, Clausen RP, Madsen U. Structure-activity relationships for negative allosteric mGluR5 modulators. ChemMedChem. 2012, 7(3):440-451.

Krintel C, Frydenvang K, Olsen L, Kristensen MT, de Barrios O, Naur P, Francotte P, Pirotte B, Gajhede M, Kastrup JS. Thermodynamics and structural analysis of positive allosteric modulation of the ionotropic glutamate receptor GluA2. Biochem J. 2012, 441(1):173-178.

Nilsson J, Nielsen EØ, Liljefors T, Nielsen MPC, Sterner O. 3-Alkyl- and 3-amido-isothiazoloquinolin-4-ones as ligands for the benzodiazepine site of GABA_A receptors. Bioorg Chem. 2012, 40:125-130.

Poehlsgaard J, Harpsøe K, Jørgensen FS, Olsen L. A robust force field based method for calculating conformational energies of charged drug-like molecules. J Chem Inf Model. 2012, 52(2):409-419.

Rohde LAH, Ahring PK, Jensen ML, Nielsen EØ, Peters D, Helgstrand C, Krintel C, Harpsøe K, Gajhede M, Kastrup JS, Balle T. Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine α4β2 receptors: Unique role of halogen bonding revealed. J Biol Chem. 2012, 287(6):4248-4259.

Rydberg P, Olsen L. Ligand-based site of metabolism prediction for cytochrome P450 2D6. ACS Med Chem Lett. 2012, 3(1):69-73.

Tosco P, Balle T. A 3D-QSAR-driven approach to binding mode and affinity prediction. J Chem Inf Model. 2012, 52(2):302-307.

Dallanoce C, Magrone P, Matera C, Frigerio F, Grazioso G, De Amici M, Fucile S, Piccari V, Frydenvang KA, Pucci L, Gotti C, Clementi F, De Micheli C. Design, synthesis, and pharmacological characterization of novel spirocyclic quinuclidinyl-Δ²-isoxazoline derivatives as potent and selective agonists of α7 nicotinic acetylcholine receptors. ChemMedChem. 2011, 6(5):889-903.

Davies MN, Gloriam DE, Flower DR. In silico identification of novel G protein-coupled receptors. I: Stevens CW, ed. Methods for the discovery and characterization of G protein-coupled receptors. New York: Humana Press. 2011, p. 3-18. (Neuromethods).

Davies MN, Gloriam DE, Secker A, Freitas AA, Timmis J, Flower DR. Present perspectives on the automated classification of the G-protein coupled receptors (GPCRs) at the protein sequence level. Curr Top Med Chem. 2011, 11(15):1994-2009.

Garland SL, Gloriam DE. A ligand's view of target similarity: chemogenomic binding site-directed techniques for drug discovery. Curr Top Med Chem. 2011, 11(15):1872-1881.

Giehm L, Svergun DI, Otzen DE, Vestergaard B. Low-resolution structure of a vesicle disrupting α-synuclein oligomer that accumulates during fibrillation. PNAS. 2011, 108(8):3246-3251.

Gloriam DE, Wellendorph P, Johansen LD, Thomsen ARB, Phonekeo K, Pedersen DS, Bräuner-Osborne H. Chemogenomic discovery of allosteric antagonists at the GPRC6A receptor. Chem Biol. 2011, 18(11):1489-1498.

Harpsøe K, Ahring PK, Christensen JK, Jensen ML, Peters D, Balle T. Unraveling the high- and low-sensitivity agonist responses of nicotinic acetylcholine receptors. J Neurosci, 2011, 31(30):10759-10766.

Helgstrand C, Hasan M, Uysal H, Haeggström JZ, Thunnissen MMGM. A leukotriene A₄ hydrolase-related aminopeptidase from yeast undergoes induced fit upon inhibitor binding. J M Biol. 2011, 406(1):120-134.

Holm J, Ferreras M, Ipsen H, Würtzen PA, Gajhede M, Larsen JN, Lund K, Spangfort MD. Epitope grafting, re-creating a conformational Bet v 1 antibody epitope on the surface of the homologous apple allergen Mal d 1.  J Biol Chem. 2011, 286(20):17569-17578.

Ísberg V, Balle T, Sander T, Jørgensen FS, Gloriam DEI. G protein- and agonist-bound serotonin 5-HT_2A receptor model activated by steered molecular dynamics simulations. J Chem Inf Model. 2011, 51(2):315-325.

Jensen MH, Wahlund P, Jacobsen JK, Vestergaard B, van de Weert M, Havelund S. Self-association of long-acting insulin analogues studied by size exclusion chromatography coupled to multi-angle light scattering. J Chromatogr B Analyt Technol Biomed Life Sci. 2011, 879(28):2945-2951.

Kristensen JBL, Nielsen AL, Jørgensen L, Kristensen LH, Helgstrand C, Juknaite L, Kristensen JL, Kastrup JS, Clausen RP, Olsen L, Gajhede M. Enzyme kinetic studies of histone demethylases KDM4C and KDM6A: Towards understanding selectivity of inhibitors targeting oncogenic histone demethylases. FEBS Lett. 2011, 585(12):1951-1956.

Kulahin N, Kristensen O, Rasmussen KK, Olsen L, Rydberg P, Vestergaard B, Kastrup JS, Berezin V, Bock E, Walmod PS, Gajhede M. Structural model and trans-interaction of the entire ectodomain of the olfactory cell adhesion molecule. Structure. 2011, 19(2):203-211.

Lohse B, Kristensen JL, Kristensen LH, Agger K, Helin K, Gajhede M, Clausen RP. Inhibitors of histone demethylases. Bioorg Med Chem. 2011, 19(12):3625-3636.

Lohse B, Nielsen AL, Kristensen JBL, Helgstrand C, Cloos PAC, Olsen L, Gajhede M, Clausen RP, Kristensen JL. Targeting histone lysine demethylases by truncating the histone 3 tail to obtain selective substrate-based inhibitors. Angew Chem Int Ed. 2011, 50(39):9100-9103.

Nilsson J, Gidlöf R, Nielsen EØ, Liljefors T, Nielsen MPC, Sterner O. Triazoloquinazolinediones as novel high affinity ligands for the benzodiazepine site of GABA_A receptors. Bioorg Med Chem. 2011, 19(1):111-121.

Pøhlsgaard J, Frydenvang KA, Madsen U, Kastrup JS. Lessons from more than 80 structures of the GluA2 ligand-binding domain in complex with agonists, antagonists and allosteric modulators. Neuropharmacology. 2011, 60(1):135-150.

Runager K, Basaiawmoit RV, Deva T, Andreasen M, Valnickova Z, Sørensen CS, Karring H, Thøgersen IB, Christiansen G, Underhaug J, Kristensen T, Nielsen NC, Klintworth GK, Otzen DE, Enghild JJ. Human phenotypically distinct TGFBI corneal dystrophies are linked to the stability of the fourth FAS1 domain of TGFBIp. The J Biol Chem. 2011, 286(7):4951-4958.

Rydberg P, Olsen L. Do two different reaction mechanisms contribute to the hydroxylation of primary amines by cytochrome P450?. J Chem Theory  Comput. 2011, 7(10):3399-3404.

Sander T, Frølund BF, Bruun AT, Ivanov I, McCammon JA, Balle T. New insights into the GABA_A receptor structure and orthosteric ligand binding: Receptor modeling guided by experimental data. Proteins. 2011, 79(5):1458-1477.

Sucaet Y, Deva T. Evolution and applications of plant pathway resources and databases. Brief Bioinform. 2011, 12(5):530-544.

Szymanska E, Frydenvang K, Contreras-Sanz A, Pickering DS, Frola E, Serafimoska Z, Nielsen B, Kastrup JS, Johansen TN. A new phenylalanine derivative acts as an antagonist at the AMPA receptor GluA2 and introduces partial domain closure: Synthesis, resolution, pharmacology, and crystal structure. J Med Chem. 2011, 54(20):7289-7298.

Taboureau O, Jørgensen FS. In silico predictions of hERG channel blockers in drug discovery: from ligand-based and target-based approaches to systems chemical biology. Comb Chem High Throughput Screen. 2011, 14(5):375-387.

Tosco P, Balle T, Shiri F. Open3DALIGN: an open-source software aimed at unsupervised ligand alignment. J Comput Aided Mol Des. 2011, 25(8):777-783.

Tosco P, Balle T. Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields. J Mol Model. 2011, 17(1):201-208.

Tosco P, Balle T, Shiri F. SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects. J Mol Model. 2011, 17(11):3021-3023.

Venskutonyte R, Frydenvang K, Gajhede M, Bunch L, Pickering DS, Kastrup JS. Binding site and interlobe interactions of the ionotropic glutamate receptor GluK3 ligand binding domain revealed by high resolution crystal structure in complex with (S)-glutamate. J Struct Biol. 2011, 176(3):307-314.

Venskutonyte R, Butini S, Coccone SS, Gemma S, Brindisi M, Kumar V, Guarino E, Maramai S, Valenti S, Amir A, Valades EA, Frydenvang KA, Kastrup JSJ, Novellino E, Campiani G, Pickering DS. Selective kainate receptor (GluK1) ligands structurally based upon1H-Cyclopentapyrimidin-2,4(1H,3H)-dione: synthesis, molecular modeling, and pharmacological and biostructural characterization. J Med Chem. 2011, 54(13):4793-4805.

Vognsen T, Möller IR, Kristensen O. Purification, crystallization and preliminary X-ray diffraction of the G3BP1 NTF2-like domain. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2011, 67(Pt 1):48-50.

Zaretzki J, Bergeron C, Rydberg P, Huang T, Bennett KP, Breneman CM. RS-predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4. J Chem Inf Model. 2011, 51(7):1667-1689.

Other publications:

Jensen MG, van Maarschalkerweerd A, Gottschalk T. Funktionelle fibriller som depotmedicin mod prostatakræft. Lægemiddelforskning. 2011:20-22.

Johansson H, Jørgensen TB, Gloriam DE, Wellendorph P, Johansen LD, Pedersen DS, Bräuner-Osborne H. Kemogenomik: Receptoren set fra lægemiddelstoffets synspunkt. Dansk Kemi. 2011, 92(11):22-26. (Baseret på artikel i LMF 2010 s. 28-30)

Rydberg P, Olsen L. Computeren forudsiger lægemidlers omdannelse i leveren. Lægemiddelforskning. 2011:44-46.

Andersen J, Olsen L, Hansen KB, Taboureau O, Jørgensen FS, Jørgensen AM, Bang-Andersen B, Egebjerg J, Strømgaard K, Kristensen AS. Mutational mapping and modeling of the binding site for (S)-citalopram in the human serotonin transporter. Journal of Biological Chemistry. 2010, 285(3):2051-2063.

Bach A, Stuhr-Hansen N, Thorsen TS, Bork N, Moreira IS, Frydenvang K, Padrah S, Christensen SB, Madsen KL, Weinstein H, Gether U, Strømgaard K. Structure-activity relationships of a small-molecule inhibitor of the PDZ domain of PICK1. Org Biomol Chem. 2010, 8(19):4281-4288.

Bourbeillon J, Orchard S, Benhar I, Borrebaeck C, de Daruvar A, Dübel S, Frank R, Gibson F, Gloriam DEI, Haslam N, Hiltker T, Humphrey-Smith I, Hust M, Juncker D, Koegl M, Konthur Z, Korn B, Krobitsch S, Muyldermans S, Nygren P, Palcy S, Polic B, Rodriguez H, Sawyer A, Schlapshy M, Snyder M, Stoevesandt O, Taussig MJ, Templin M, Uhlen M, van der Maarel S, Wingren C, Hermjakob H, Sherman D. Minimum information about a protein affinity reagent (MIAPAR). Nat Biotechnol. 2010, 28(7):650-653.

Christensen MK, Erichsen KD, Trojel-Hansen C, Tjørnelund J, Nielsen SJ, Frydenvang KA, Johansen TN, Nielsen B, Sehested M, Jensen PB, Ikaunieks M, Zaichenko A, Loza E, Kalvinsh I, Björkling F. Synthesis and antitumor effect in vitro and in vivo of substituted 1,3-dihydroindole-2-ones. J Med Chem. 2010, 53(19):7140-7145.

Erichsen MN, Huynh THV, Abrahamsen B, Bastlund JF, Bundgaard C, Monrad O, Bekker-Jensen A, Nielsen CW, Frydenvang KA, Jensen AA, Bunch L. Structure-activity relationship study of first selective inhibitor of excitatory amino acid transporter subtype 1: 2-amino-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (UCPH-101). J Med Chem. 2010, 53(19):7180–7191.

Foderà V, van de Weert M, Vestergaard B. Large-scale polymorphism and auto-catalytic effect in insulin fibrillogenesis. Soft Matter. 2010, 6(18):4413-4419.

Frydenvang KA, Pickering DS, Greenwood JR, Krogsgaard-Larsen N, Brehm L, Nielsen B, Vogensen, SB, Hald, H, Kastrup, JS, Krogsgaard-Larsen, P, Clausen, RP. Biostructural and pharmacological studies of bicyclic analogues of the 3-isoxazolol glutamate receptor agonist ibotenic acid. J Med Chem. 2010, 53(23):8354-8361.

Gloriam DEI, Orchard S, Bertinetti D, Björling E, Bongcam-Rudloff E, Borrebaeck CAK, Bourbeillon J, Bradbury ARM, de Daruvar A, Dübel S, Frank R, Gibson TJ, Gold L, Haslam N, Herberg FW, Hiltke T, Hoheisel JD, Kerrien S, Koegl M, Konthur Z, Korn B, Landegren U, Montecchi-Palazzi L, Palcy S, Rodriguez H, Schweinsberg S, Sievert V, Stoevesandt O, Taussig MJ, Ueffing M, Uhlén M, van der Maarel S, Wingren C, Woollard P, Sherman DJ, Hermjakob H. A community standard format for the representation of protein affinity reagents. Mol Cell Proteomics. 2010, 9(1):1-10.

Ihrmark K, Asmail N, Ubhayasekera W, Melin P, Stenlid J, Karlsson M. Comparative molecular evolution of Trichoderma chitinases in response to mycoparasitic interactions. Evol Bioinform Online. 2010, 6:1-26.

Jensen AA, Bergmann ML, Sander T, Balle T. Ginkgolide X is a potent antagonist of anionic Cys-loop receptors with a unique selectivity profile at glycine receptors. J Biol Chem. 2010, 285(13):10141-10153.

Jensen MH, Toft KN, David G, Havelund S, Pérez J, Vestergaard B. Time-resolved SAXS measurements facilitated by online HPLC buffer exchange. J Synchrotron Radiat. 2010, 17(6):769-773.

Koradia VS, Lopez de Diego H, Frydenvang KA, Ringkjøbing-Elema M, Müllertz A, Bond AD, Rantanen J. Solid forms of amlodipine besylate: Physiochemical, structural, and thermodynamic characterization. Cryst Growth Des. 2010, 10(12):5279-5290.

Kristensen JL, Püschl A, Jensen M, Risgaard R, Christoffersen CT, Bang-Andersen B, Balle T. Exploring the neuroleptic substituent in octoclothepin: Potential ligands for positron emission tomography with subnanomolar affinity for α₁-adrenoceptors. J Med Chem. 2010, 53(19):7021-7034.

Krogsgaard-Larsen N, Begtrup M, Frydenvang KA, Kehler J. Syntheses of aza-analogous iso-ergoline scaffolds using carbene mediated C-H insertion. Tetrahedron. 2010, 66(47):9297-9303.

Mosbæk CR, Nolan D, Persson E, Svergun DI, Bukrinsky JT, Vestergaard B. Extensive small-angle X-ray scattering studies of blood coagulation factor VIIa reveal interdomain flexibility. Biochemistry. 2010, 49(45):9739-9745.

Møller HA, Sander T, Kristensen JL, Nielsen B, Krall J, Bergmann ML, Christiansen B, Balle T, Jensen AA, Frølund BF. Novel 4-(piperidin-4-yl)-1-hydroxypyrazoles as γ-aminobutyric acid_A receptor ligands: synthesis, pharmacology, and structure-activity relationships. J Med Chem. 2010, 53(8):3417-3421.

Nielsen AL, Jørgensen FS, Olsen L, Christensen SF, Benie AJ, Bjørnholm T, St. Hilaire PM. A diversity optimized combinatorial library for the identification of Fc-fragment binding ligands. Biopolymers. 2010, 94(2):192-205.

Nilsson Lill SO, Forbes A, Donoghue P, Verdolino V, Wiest O, Rydberg P, Norrby P. Application of Q2MM to stereoselective reactions. Curr Org Chem. 2010, 14(15):1629-1645. 

Omkvist DH, Larsen SB, Nielsen CU, Steffansen B, Olsen L, Jørgensen FS, Larsen BB. A quantitative structure-activity relationship for translocation of tripeptides via the human proton-coupled peptide transporter, hPEPT1 (SLC15A1). AAPS Journal. 2010, 12(3):385-396.

Owczarek S, Kiryushko D, Larsen MH, Kastrup JS, Gajhede M, Sandi C, Berezin V, Bock E, Soroka V. Neuroplastin-55 binds to and signals through the fibroblast growth factor receptor. FASEB J. 2010, 24(4):1139-1150.

Poongavanam V, Olsen L, Jørgensen FS, Vermeulen NPE, Oostenbrink C. Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations. Drug Metab Dispos. 2010, 38(8):1347-1354.   

Risveden K, Dick KA, Bhand S, Rydberg P, Samuelson L, Danielsson B. Branched nanotrees with immobilized acetylcholine esterase for nanobiosensor applications. Nanotechnology. 2010, 21(5):055102 (8pp).

Rydberg P, Gloriam DEI, Zaretzki J, Breneman C, Olsen L. SMARTCyp: A 2D method for prediction of cytochrome P450-mediated drug metabolism. ACS Med Chem Lett. 2010, 1(3):96-100.

Rydberg P, Gloriam DEI, Olsen L. The SMARTCyp cytochrome P450 metabolism prediction server. Bioinformatics. 2010, 26(23):2988-2989.

Sander T, Bruun AT, Balle T. Docking to flexible nicotinic acetylcholine receptors: A validation study using the acetylcholine binding protein. J Mol Graph Model. 2010;29(3):415-424.

Skovstrup S, Taboureau O, Bräuner-Osborne H, Jørgensen FS. Homology modelling of the GABA transporter and analysis of tiagabine binding. ChemMedChem. 2010, 5(7):986-1000.

Skytte DM, Frydenvang KA, Hansen L, Nielsen PG, Jaroszewski JW. Synthesis and characterization of an epimer of tacrolimus, an immunosuppressive drug. J Nat Prod. 2010, 73(4):776-779.

Sooriyaarachchi S, Ubhayasekera W, Park C, Mowbray SL. Conformational changes and ligand recognition of Escherichia coli D-xylose binding protein revealed. J Mol Biol. 2010, 402(4):657-668.

Sun W, Parry S, Ubhayasekera W, Engström Å, Dell A, Schedin-Weiss S. Further insight into the roles of the glycans attached to human blood protein C inhibitor. Biochem Biophys Res Commun. 2010, 403(2):198-202.

Wang X, Hald H, Ernst HA, Egebjerg J, Christensen KV, Gajhede M, Kastrup JS, Mirza OA. Over-expression, purification and characterization of an Asc-1 homologue from Gloeobacter violaceus. Protein Expr Purif. 2010, 71(2):179-183.

Zhu T, Ubhayasekera W, Nickolaus N, Sun W, Tingsborg S, Mowbray SL, Schedin-Weiss S. Zinc ions bind to and inhibit activated protein C. Thromb Haemost. 2010, 104(3):544-553.

Other publications:

Gloriam DEI, Wellendorph P, Johansen LD, Pedersen DS, Bräuner-Osborne H. Kemogenomik: Receptoren set fra lægemiddelstoffets synspunkt. Lægemiddelforskning. 2010, 28-30.

Hald H, Mirza OA. Strukturer af membranproteiner: Nøglen til rationelt lægemiddeldesign. Lægemiddelforskning. 2010, 13-15.

Larsen SB, Jørgensen FS, Olsen L. Forbedret optagelse af lægemidler i organismen: computeren viser vejen. Dansk Kemi. 2010, 91(6/7):18-20.

Andersen J, Taboureau O, Hansen KB, Olsen L, Egebjerg J, Strømgaard K, Kristensen AS. Location of the antidepressant binding site in the serotonin transporter: Importance of Ser-438 in recognition of citalopram and tricyclic antidepressants. J Biol Chem. 2009, 284(15):10276-10284.

Armishaw C, Jensen AA, Balle T, Clark RJ, Harpsøe K, Skonberg C, Liljefors T, Strømgaard K. Rational design of α-conotoxin analogues targeting α₇ nicotinic acetylcholine receptors: Improved antagonistic activity by incorporation of proline derivatives. J Biol Chem. 2009, 284(14):9498-9512.

Armishaw C, Jensen AA, Skonberg C, Liljefors T, Strømgaard K. Synthesis and biological activity of novel α-conotoxin analogues incorporating substituted proline derivatives. I: Del Valle S, Escher E, Lubell WD, red. Peptides for youth: The proceedings of the 20th American peptide symposium. New York: Springer. 2009, s. 179-180. (Advances in experimental medicine and biology).

Bach A, Chi CN, Pang GF, Olsen L, Kristensen AS, Jemth P, Strømgaard K. Design and synthesis of highly potent and plasma-stable dimeric inhibitors of the PSD-95-NMDA receptor interaction. Angew Chem Int Ed. 2009, 48(51):9685-9689.

Bergmann R, Liljefors T, Sørensen MD, Zamora I. SHOP: receptor-based scaffold hopping by GRID-based similarity searches. J Chem Inf Model. 2009, 49(3):658-669.

Champion E, Remaud-Simeon M, Skov LK, Kastrup JS, Gajhede M, Mirza OA. The apo structure of sucrose hydrolase from Xanthomonas campestris pv. campestris shows an open active-site groove. Acta Crystallogr D Biol Crystallogr. 2009, 65(12):1309-1314.

Clausen RP, Naur P, Kristensen AS, Greenwood JR, Strange M, Bräuner-Osborne H, Jensen AA, Nielsen AST, Geneser U, Ringgaard LM, Nielsen B, Pickering D, Brehm L, Gajhede M, Krogsgaard-Larsen P, Kastrup JS. The glutamate receptor GluR5 agonist (S)-2-amino-3-(3-hydroxy-7,8-dihydro-6H-cyclohepta[d]isoxazol-4-yl)propionic acid and the 8-methyl analogue: synthesis, molecular pharmacology, and biostructural characterization. J Med Chem. 2009, 52(15):4911-4922.  

Dallanoce C, Magrone P, Bazza P, Grazioso G, Rizzi L, Riganti L, Gotti C, Clementi F, Frydenvang KA, De Amici M. New analogues of epiboxidine incorporating the 4,5-dihydroisoxazole nucleus: synthesis, binding affinity at neuronal nicotinic acetylcholine receptors, and molecular modeling investigations. Chem Biodivers. 2009, 6(2):244-259.

Ernst HA, Pham A, Hald H, Kastrup JS, Rahman M, Mirza OA. Ligand binding analyses of the putative peptide transporter YjdL from E. coli display a significant selectivity towards dipeptides. Biochem Biophys Res Commun. 2009, 389(1):112-116.

Fiorentini M, Nielsen AK, Kristensen O, Kastrup JS, Gajhede M. Structure of the first PDZ domain of human PSD-93. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2009, 65(12):1254-1257.

Frydenvang KA, Lash LL, Naur P, Postila PA, Pickering D, Smith CM, Gajhede M, Sasaki M, Sakai R, Pentikäinen OT, Swanson GT, Kastrup JS. Full domain closure of the ligand-binding core of the ionotropic glutamate receptor iGluR5 induced by the high affinity agonist dysiherbaine and the functional antagonist 8,9-dideoxyneodysiherbaine. Journal of Biological Chemistry. 2009, 284(21):14219-14229.

Gloriam DEI, Foord SM, Blaney FE, Garland SL. Definition of the G protein-coupled receptor transmembrane bundle binding pocket and calculation of receptor similarities for drug design. J Med Chem. 2009, 52(14):4429-4442.

Hald H, Ahring PK, Timmermann DB, Liljefors T, Gajhede M, Kastrup JS. Distinct structural features of cyclothiazide are responsible for effects on peak current amplitude and desensitization kinetics at iGluR2. J Mol Biol. 2009, 391(5):906-917.

Hansen CP, Jensen AA, Balle T, Bitsch-Jensen K, Hassan MM, Liljefors T, Frølund B. Carbamoylcholine analogs as nicotinic acetylcholine receptor agonists--structural modifications of 3-(dimethylamino)butyl dimethylcarbamate (DMABC). Bioorg Med Chem Lett. 2009, 19(1):87-91.

Hansen KB, Naur P, Kurtkaya NL, Kristensen AS, Gajhede M, Kastrup JS, Traynelis SF. Modulation of the dimer interface at ionotropic glutamate-like receptor δ2 by D-serine and extracellular calcium. J Neurosci. 2009, 29(4):907-917.

Jensen MG, Frøkjær S, Vestergaard B. Formation mechanism of insulin fibrils and structural aspects of the insulin fibrillation process. Curr Protein Pept Sci. 2009, 10(5):509-528.

Knaapila M, Svensson C, Barauskas J, Zackrisson M, Nielsen SS, Toft KN, Vestergaard B, Arleth L, Olsson U, Pedersen JS, Cerenius Y. A new small-angle X-ray scattering set-up on the crystallography beamline I711 at MAX-lab. J Synchrotron Radiat. 2009, 16(4):498-504.

Langkilde AE, Vestergaard B. Methods for structural characterization of prefibrillar intermediates and amyloid fibrils. FEBS Lett. 2009, 583(16):2600-2609.

Larsen SB, Omkvist DH, Larsen BB, Nielsen CU, Steffansen B, Olsen L, Jørgensen FS. Discovery of ligands for the human intestinal di-/tripeptide transporter (hPEPT1) using af QSAR-assisted virtual screening strategy. ChemMedChem. 2009, 4(9):1439-1445.

Meinild A, Loo DDF, Hansen SS, Gether U, Macaulay N. Elucidating conformational changes in the γ-aminobutyric acid transporter-1. J Biol Chem. 2009, 284(24):16226-16235.

Nan J, Brostromer E, Liu X, Kristensen O, Su X. Bioinformatics and structural characterization of a hypothetical protein from Streptococcus mutans: Implication of antibiotic resistance. PLoS ONE. 2009, 4(10):e7245.

Nan J, Zhou Y, Yang C, Brostromer E, Kristensen O, Su X. Structure of a fatty acid-binding protein from Bacillus subtilis determined by sulfur-SAD phasing using in-house chromium radiation. Acta Crystallogr D Biol Crystallogr. 2009, 65(5):440-448.

Nielsen SS, Toft KN, Snakenborg D, Jeppesen MG, Jacobsen JK, Vestergaard B, Kutter JP, Arleth L. BioXTAS RAW, a software program for high-throughput automated small-angle X-ray scattering data reduction and preliminary analysis. J Appl Crystallogr. 2009, 42(5):959-964.

Poongavanam V, Taboureau O, Oostenbrink C, Vermeulen NPE, Olsen L, Jørgensen FS. Classification of cytochrome P450 1A2 inhibitors and noninhibitors by machine learning techniques. Drug Metab Dispos. 2009, 37(3):658-664.  

Poongavanam V, Hritz J, Taboureau O, Olsen L, Jørgensen FS, Vermeulen NPE, Oostenbrink C. Virtual screening and prediction of site of metabolism for cytochrome P450 1A2 ligands. J Chem Inf Model. 2009, 49(1):43-52.

Rydberg PÅA, Poongavanam V, Oostenbrink C, Olsen L. Fast prediction of cytochrome P450 mediated drug metabolism. ChemMedChem. 2009, 4(12):2070-2079.

Rydberg PÅA, Olsen L. The accuracy of geometries for iron porphyrin complexes from density functional theory. J Phys Chem A. 2009, 113(43):11949-11953.

Stuhr-Hansen N, Götze TF, Henriksen L, Sølling TI, Langkilde AE, Sørensen HO. Sparing the ortho-position in nucleophilic aromatic substitution-specific displacement of the 4-SePh group in 2,4-bis(phenylseleno)nitrobenzene. Heteroatom Chemistry. 2009, 20(2):101-108.

Tosco P, Ahring PK, Dyhring T, Peters D, Harpsøe K, Liljefors T, Balle T. Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on α₄β₂ nicotinic ligands. J Med Chem. 2009, 52(8):2311-2316.

Zimmermann A, Tian F, De Diego HL, Frydenvang KA, Rantanen JT, Ringkjøbing Elema M, Hovgaard L. Structural characterisation and dehydration behaviour of siramesine hydrochloride. J Pharm Sci. 2009, 98(10):3596-3607.  

Other publications:

Frydenvang KA, Naur P, Gajhede M, Kastrup JSJ. At være eller ikke være en antagonist. Lægemiddelforskning. 2009, 43-45.

Frølund BF, Sander T, Hansen H, Balle T. GABA_A-receptoren: Bedre modeller - bedre lægemidler. Lægemiddelforskning. 2009, 31-33.

Larsen SB, Olsen L, Jørgensen FS. Computeren er medicinalkemikerens arbejdshest. Lægemiddelforskning. 2009, 7-9.

Allesø M, Van Der Berg FWJ, Cornett C, Jørgensen FS, Halling-Sørensen B, Lopez de Diego H, Hovgaard L, Aaltonen J, Rantanen JT. Solvent diversity in polymorph screening. J Pharm Sci. 2008, 97(6):2145-2159.

Askjær S, Langgård M. Combining pharmacophore fingerprints and PLS-discriminant analysis for virtual screening and SAR elucidation. J Chem Inf Model. 2008, 48(3):476-488.

Beich-Frandsen M, Pickering D, Mirza O, Johansen TN, Greenwood J, Vestergaard B, Schousboe A, Gajhede M, Liljefors T, Kastrup JS. Structures of the ligand-binding core of iGluR2 in complex with the agonists (R)- and (S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propionic acid explain their unusual equipotency. J Med Chem. 2008, 51(5):1459-1463.

Bjerrum EJ, Biggin PC. Rigid body essential X-ray crystallography: Distinguishing the bend and twist of glutamate receptor ligand binding domains. Proteins. 2008, 72(1):434-446.

Crestey FLJ, Witt M, Frydenvang KA, Stærk D, Jaroszewski JW, Franzyk H. Microwave-assisted ring-opening of activated aziridines with resin-bound amines. J Org Chem. 2008, 73(9):3566-3569.

Foderà V, Jensen MG, Vetri V, Librizzi F, Spagnolo S, Cornett C, Olsen L, Van De Weert M, Leone M. Thioflavin T hydroxylation at basic pH and its effect on amyloid fibril detection. J Phys Chem B. 2008, 112(47):15174-15181.

Frølund BF, Kristiansen U, Krogsgaard-Larsen P, Liljefors T. Ligands for the GABA recognition site at the GABA_A receptor: Structure-activity studies. I: Rekka E, Kourounakis P, red. Chemistry and molecular aspects of drug design and action. Boca Raton, Fl: CRC Press. 2008, s. 139-147. 

Hansen CP, Jensen AA, Christensen JK, Balle T, Liljefors T, Frølund BF. Novel acetylcholine and carbamoylcholine analogues: Development of a functionally selective α₄β₂ nicotinic acetylcholine receptor agonist. J Med Chem. 2008, 51(23):7380-7395.

Harpsøe K, Liljefors T, Balle T. Prediction of the binding mode of biarylpropylsulfonamide allosteric AMPA receptor modulators based on docking, GRID molecular interaction fields and 3D-QSAR analysis. J Mol Graph Model. 2008, 26(5):874-883.

Høg S, Wellendorph P, Nielsen B, Frydenvang K, Dahl IF, Bräuner-Osborne H, Brehm L, Frølund B, Clausen RP. Novel high-affinity and selective biaromatic 4-substituted γ-hydroxybutyric acid (GHB) analogues as GHB ligands: design, synthesis, and binding studies. J Med Chem. 2008, 51(24):8088-8095.

Jørgensen AD, Nøhr J, Kastrup JS, Gajhede M, Sigurskjold BW, Sauer J, Svergun DI, Svensson B, Vestergaard B. Small angle X-ray studies reveal that Aspergillus niger glucoamylase has a defined extended conformation and can form dimers in solution. J Biol Chem. 2008, 283(21):14772-14780.

Kasper C, Frydenvang KA, Naur P, Gajhede M, Pickering D, Kastrup JSJ. Molecular mechanism of agonist recognition by the ligand-binding core of the ionotropic glutamate receptor 4 . FEBS Letters. 2008, 582(29):4089-4094.  

Kristensen O, Ross B, Gajhede M. Structure of the PPX/GPPA phosphatase from Aquifex aeolicus in complex with the alarmone ppGpp. J Mol Biol. 2008, 375(5):1469-1476.

Kulahin N, Kiselyov V, Kochoyan A, Kristensen O, Kastrup J, Berezin V, Bock EM, Gajhede M. Dimerization effect of sucrose octasulfate on rat FGF1. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2008, 64(6):448-452.

Lager E, Nilsson J, Nielsen EØ, Nielsen MPC, Liljefors T, Sterner O. Affinity of 3-acyl substituted 4-quinolones at the benzodiazepine site of GABA_A receptors. Bioorg Med Chem. 2008, 16(14):6936-6948.

Larsen SB, Bang-Andersen B, Johansen TN, Jørgensen M. Palladium-catalyzed monoamination of dihalogenated benzenes. Tetrahedron. 2008, 64(13):2938-2950.  

Larsen SB, Jørgensen FS, Olsen L. QSAR models for the human H⁺/peptide symporter, hPEPT1: Affinity prediction using alignment-independent descriptors. J Chem Inf Model. 2008, 48(1):233-241.

Li Q, Jørgensen FS, Oprea T, Brunak S, Taboureau O. hERG classification model based on a combination of support vector machine method and GRIND descriptors. Mol Pharm. 2008, 5(1):117-127.

Nilsson J, Nielsen EØ, Liljefors T, Nielsen MPC, Sterner O. Azaflavones compared to flavones as ligands to the benzodiazepine binding site of brain GABA_A receptors. Bioorg Med Chem Lett. 2008, 18(21):5713-5716.

Paës G, Skov LK, O'Donohue MJ, Rémond C, Kastrup JS, Gajhede M, Mirza O. The structure of the complex between a branched pentasaccharide and Thermobacillus xylanilyticus GH-51 arabinofuranosidase reveals xylan-binding determinants and induced fit. Biochemistry. 2008, 47(28):7441-7451.

Rasmussen KK, Kulahin N, Kristensen O, Poulsen JN, Sigurskjold BW, Kastrup JS, Berezin V, Bock E, Walmod PS, Gajhede M. Crystal structure of the Ig1 domain of the neural cell adhesion molecule NCAM2 displays domain swapping. J Mol Biol. 2008, 382(5):1113-1120.

Rydberg PÅA, Hansen SM, Kongsted J, Norrby P, Olsen L, Ryde U. Transition-state docking of flunitrazepam and progesterone in cytochrome P450. J Chem Theory Comput. 2008, 4(4):673-681.

Rydberg P, Ryde U, Olsen L. Prediction of activation energies for aromatic oxidation by cytochrome P450. J Phys Chem A. 2008, 112(50):13058-13065.

Rydberg PÅA, Ryde U, Olsen L. Sulfoxide, sulfur, and nitrogen oxidation and dealkylation by cytochrome P450. J Chem Theory Comput. 2008, 4(8):1369-1377.

Røder G, Kristensen O, Kastrup JS, Buus S, Gajhede M. Structure of a SARS coronavirus-derived peptide bound to the human major histocompatibility complex class I molecule HLA-B*1501. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2008, 64(6):459-62.  

Sander T, Liljefors T, Balle T. Prediction of the receptor conformation for iGluR2 agonist binding: QM/MM docking to an extensive conformational ensemble generated using normal mode analysis. J Mol Graph Model. 2008, 26(8):1259-1268. 

Toft KN, Larsen N, Jørgensen FS, Højrup P, Houen G, Vestergaard B. Small angle X-ray scattering study of calreticulin reveals conformational plasticity. Biochim Biophys Acta. 2008, 1784(9):1265-1270. 

Toft KN, Vestergaard B, Nielsen SS, Snakenborg D, Jeppesen MG, Jacobsen JK, Arleth L, Kutter JP. High-throughput small angle X-ray scattering from proteins in solution using a microfluidic front-end. Anal Chem. 2008, 80(10):3648-3654.

Weyand S, Shimamura T, Yajima S, Suzuki S, Mirza OA, Krusong K, Carpenter EP, Rutherford NG, Hadden JM, O'Reilly J, Ma P, Saidijam M, Patching SG, Hope RJ, Norbertczak HT, Roach PCJ, Iwata S, Henderson PJF, Cameron AD. Structure and molecular mechanism of a nucleobase-cation-symport-1 family transporter. Science (New York, N.Y.). 2008, 322(5902):709-713.

Windahl MS, Petersen CR, Christensen HEM, Harris P. Crystal structure of tryptophan hydroxylase with bound amino acid substrate. Biochemistry. 2008, 47(46):12087-12094.

Other publications:

Harpsøe K, Kaae BH, Balle T, Pickering D, Kastrup JSJ. Computeren viser vejen til et nyt potentielt lægemiddel. Lægemiddelforskning. 2008, 28-30.

Ross B, Borchorst M, Gajhede M, Kristensen O. Få kræftcellen til at begå selvmord: en strukturel vinkel på kræft. Syddanske Læger. 2008, 3(3):36-38. (Se Lægemiddelforskning 2007, s. 22-23) 

Taboureau O, Brunak S, Jørgensen FS. Risiko for hjerteflimmer afsløres med computermodel. Lægemiddelforskning. 2008, 31-33.    

Albenne C, Skov LK, Tran V, Gajhede M, Monsan P, Remaud-Siméon M, André-Leroux G. Towards the molecular understanding of glycogen elongation by amylosucrase. Proteins-Structure Function and Bioinformatics 2007 Jan;66(1):118-26.

Conti P, Caligiuri A, Pinto A, Roda G, Tamborini L, Nielsen B, Madsen U, Frydenvang K, Colombo A, De Micheli C. Synthesis and pharmacological evaluation of novel conformationally constrained homologues of glutamic acid. Eur J Med Chem 2007;42(8):1059-68.

Frølund B, Jensen LS, Storustovu SI, Stensbøl TB, Ebert B, Kehler J, Krogsgaard- Larsen P, Liljefors T. 4-aryl-5-(4-piperidyl)-3-isoxazolol GABA_A antagonists: synthesis, pharmacology, and structure-activity relationships. J Med Chem 2007;50(8):1988-92.

Guan L, Mirza OA, Verner G, Iwata S, Kaback HR. Structural determination of wild-type lactose permease. Proc Natl Acad Sci U S A (PNAS) 2007; 104(39):15294-15298.

Hald H, Naur P, Pickering DS, Sprogøe D, Madsen U, Timmermann DB, Ahring PK, Liljefors T, Schousboe A, Egebjerg J, Gajhede M, Kastrup JSJ. Partial agonism and antagonism of the ionotropic glutamate receptor iGLuR5: Structures of the ligand-bining core in complex with domoic acid and 2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-4-isoxazolyl]propionic acid. J Biol Chem. 2007, 282(35):25726-25736.

Harpsøe K, Varming T, Gouliaev AH, Peters D, Liljefors T. Identification of a putative binding site for 5-alkyl-benzothiadiazides in the AMPA receptor dimer interface. J Mol Graphics Modell 2007;26(1):213-25.

Hoest J, Christensen IT, Jørgensen FS, Hovgaard L, Frokjaer S. Computational prediction of solubilizers' effect on partitioning. International Journal of Pharmaceutics 2007;329(1-2):46-52.

Jensen AA, Zlotos DP, Liljefors T. Pharmacological characteristics and binding modes of caracurine V analogues and related compounds at the neuronal a7 nicotinic acetylcholine receptor. J Med Chem 2007 Aug;50(19):4616-29.

Jensen MG, Olsen L, Van De Weert M, Flink JM, Frøkjær S, Jørgensen FS. Study on the binding of Thioflavin T to β-sheet-rich and non-β-sheet cavities. Journal of structural biology. 2007, 158(3):358-369.

Kulahin N, Kiselyov V, Kochoyan A, Kristensen O, Kastrup JS, Berezin V, Bock E, Gajhede M. Structure of rat acidic fibroblast growth factor at 1.4 Å resolution. Acta Crystallographica Section F-Structural Biology and Crystallization Communications 2007 Feb;63:65-8.

Kaae BH, Harpsøe K, Kastrup JSJ, Sanz AC, Pickering DS, Metzler B, Clausen RP, Gajhede M, Sauerberg P, Liljefors T, Madsen U. Structural proof of a dimeric positive modulator bridging two identical AMPA receptor-binding sites.. Chemistry & Biology 2007, 14(11):1294-1303.

Madsen C, Jensen AJ, Liljefors T, Kristiansen U, Nielsen B, Hansen CP, Larsen M, Ebert B, Bang-Andersen B, Krogsgaard-Larsen P, Frølund B. 5-substituted imidazole-4-acetic acid analogues: Synthesis, modeling and pharmacological characterization of a series of novel γ-aminobutyric acid_C receptor agonists. J Med Chem 2007;50(17):4147-61.

Naur P, Hansen KB, Kristensen AS, Dravid SM, Pickering DS, Olsen L, Vestergaard B, Egebjerg J, Gajhede M, Traynelis SF. Ionotropic glutamate-like receptor γ2 binds D-serine and glycine. Proc Natl Acad Sci U S A (PNAS). 2007, 104(35):14116-14121.

Nielsen T, Thaysen-Andersen M, Larsen N, Jørgensen FS, Houen G, Højrup P. Determination of protein conformation by isotopically labelled cross-linking and dedicated software: Application to the chaperone, calreticulin. Int J Mass Spectrom. 2007, 268(2-3):217-226. 

Rehman M, Olsen L, Mikkelsen KV. Two-photon Cross-sections of Photosensitizers in Vacuum, in Solution, and within Proteins. I: AIP Conference Proceedings. 2007, 963:223-226.

Ross B, Kristensen O, Favre D, Walicki J, Kastrup JS, Widmann C, Gajhede M. High resolution crystal structures of the p120 RasGAP SH3 domain. Biochemical and Biophysical Research Communications 2007 Feb 9;353(2):463-8.

Rydberg PÅA, Olsen L, Norrby P, Ryde U. General transition-state force field for cytochrome P450 hydroxylation. J Chem Theory Comput. 2007, 3(5):1765-1773.

Rydberg PÅA, Rod TH, Olsen L, Ryde U. Dynamics of water molecules in the active-site cavity of human cytochromes P450. J Phys Chem. B. 2007, 111(19):5445-5457.

Tanabe M, Mirza O, Bertrand T, Atkins HS, Titball RW, Iwata S, Brown KA, Byrne B. Structures of OppA and PstS from Yersinia pestis indicate variability of interactions with transmembrane domains. Acta Crystallogr D Biol Crystallogr. 2007, 63(11):1185-1193.

Vestergaard B, Jensen MG, Roessle M, Kastrup JSJ, Van De Weert M, Flink JM, Frøkjær S, Gajhede M, Svergun DI. A helical structural nucleus is the primary elongating unit of insulin amyloid fibrils. PLoS Biol. 2007, 5(5):1089-1097.

Vogensen SB, Frydenvang K, Greenwood JR, Postorino G, Nielsen B, Pickering DS, Ebert B, Bolcho U, Egebjerg J, Gajhede M, Kastrup JS, Johansen TN, Clausen RP, Krogsgaard-Larsen P. A tetrazolyl-substituted subtype-selective AMPA receptor agonist. Journal of Medicinal Chemistry 2007 May 17;50(10):2408-14.

Yu J, Lubinsky D, Tsomaia N, Huang Z, Taylor L, Mierke D, Navarro J, Mirza OA, Polgar P. Activation of ERK, JNK, Akt, and G-protein coupled signaling by hybrid angiotensin II AT1/bradykinin B2 receptors expressed in HEK-293 cells. J Cell Biochem. 2007, 101(1):192-204.

Other publications:

Jensen MG, Vestergaard B, Frøkjær S, Gajhede M, Flink JM, Van De Weert M, Kastrup JSJ, Svergun DI. Gennembrud i forståelsen af insulinfibrillering. Lægemiddelforskning. 2007, 10-11.

Jensen MG, Vestergaard B. Kimen til de farlige fibriller. Aktuel naturvidenskab. 2007, 2007(6):12-15.

Naur P, Olsen L, Gajhede M, Kastrup JSJ. Jagten på et signalstof til hjernens delta2-receptor. Lægemiddelforskning. 2007, 32-33.

Ross B, Borchorst M, Gajhede M, Kristensen O. Få kræftcellen til at begå selvmord: en strukturel vinkel på kræft. Lægemiddelforskning. 2007, 22-23.

Andersen R, Nielsen CU, Begtrup M, Jorgensen FS, Brodin B, Frokjaera S, Steffansen B. In vitro evaluation of N-methyl amide tripeptidomimetics as substrates for the human intestinal di-/tri-peptide transporter hPEPT1. European Journal of Pharmaceutical Sciences 2006 Jul;28(4):325-35.

Andersen R, Jorgensen FS, Olsen L, Vabeno J, Thorn K, Nielsen CU, Steffansen B. Development of a QSAR model for binding of tripeptides and tripeptidomimetics to the human intestinal di-/tripeptide transporter hPEPT1. Pharmaceutical Research 2006 Mar;23(3):483-92.

Audouze K, Nielsen EO, Olsen GM, Ahring P, Jorgensen TD, Peters D, Liljefors T, Balle T. New Ligands with affinity for the alpha(4)beta(2) subtype of nicotinic acetylcholine receptors. Synthesis, receptor binding, and 3D-QSAR modeling. Journal of Medicinal Chemistry 2006 Jun 1;49(11):3159-71.

Balle T, Begtrup M, Jaroszewski JW, Liljefors T, Norrby PO. Regioselectivity in lithiation of 1-methylpyrazole: experimental, density functional theory and multinuclear NMR study. Organic & Biomolecular Chemistry 2006;4(7):1261-7.

Blicher T, Kastrup JS, Pedersen LO, Buus S, Gajhede M. Structure of HLA-A*1101 in complex with a hepatitis B peptide homologue. Acta Crystallographica Section F-Structural Biology and Crystallization Communications 2006 Dec;62:1179-84.

Buhl AM, Jurlander J, Jorgensen FS, Ottesen AM, Cowland JB, Gjerdrum LM, Hansen BV, Leffers H. Identification of a gene on chromosome 12q22 unique, overexpressed in chronic lymphocytic leukemia. Blood 2006 Apr 1;107(7):2904-11.

Christiansen FV, Olsen L. Analyse og design af didaktiske situationer - et farmaceutisk eksempel [Analysis and design of didactical situations - A pharmaceutical example - in Danish]. MONA 2006;4:7-23.

Hansen NT, Kouskoumvekaki I, Jorgensen FS, Brunak S, Jonsdottir SO. Prediction of pH-dependent aqueous solubility of druglike molecules. Journal of Chemical Information and Modeling 2006 Nov 27;46(6):2601-9.

Kasper C, Pickering DS, Mirza O, Olsen L, Kristensen AS, Greenwood JR, Liljefors T, Schousboe A, Watjen F, Gajhede M, Sigurskjold BW, Kastrup JS. The structure of a mixed GluR2 ligand-binding core dimer in complex with (S)-glutamate and the antagonist (S)-NS1209. Journal of Molecular Biology 2006 Apr 7;357(4):1184-201.

Krehan D, í Storustovu S, Liljefors T, Ebert B, Nielsen B, Krogsgaard- Larsen P, Frølund B. Potent 4-Arylalkyl Substituted 3-Isothiazolol GABA_A Competitive/Noncompetitive Antagonists: Synthesis and Pharmacology. J Med Chem 2006;49:1388-96.

Kristensen O, Guenat S, Dar I, laman-Pillet N, Abderrahmani A, Ferdaoussi M, Roduit R, Maurer F, Beckmann JS, Kastrup JS, Gajhede M, Bonny C. A unique set of SH3-SH3 interactions controls IB1 homodimerization. Embo Journal 2006 Feb 22;25(4):785-97.

Krogsgaard-Larsen P, Frølund B, Liljefors T, Ebert B. GABA_A Agonists and Partial Agonists: THIP (Gaboxadol) as a Non-Opioid Analgesic and a Novel Type of Hypnotic. In: Enna S, editor. GABA, a volume of Advances in Pharmacology. 2006. p. 53-71.

Lager E, Andersson P, Nilsson J, Pettersson I, Nielsen EO, Nielsen M, Sterner O, Liljefors T. 4-quinolone derivatives: High-affinity ligands at the benzodiazepine site of brain GABA(A) receptors. synthesis, pharmacology, and pharmacophore modeling. Journal of Medicinal Chemistry 2006 Apr 20;49(8):2526-33.

Lambert M, Olsen L, Jaroszewski JW. Stereoelectronic effects on H-1 nuclear magnetic resonance chemical shifts in methoxybenzenes. Journal of Organic Chemistry 2006 Dec 8;71(25):9449-57.

Mirza O, Skov LK, Sprogoe D, van den Broek LAM, Beldman G, Kastrup JS, Gajhede M. Structural rearrangements of sucrose phosphorylase from Bifidobacterium adolescentis during sucrose conversion. Journal of Biological Chemistry 2006 Nov 17;281(46):35576-84.

Olsen L, Jost S, Adolph HW, Pettersson I, Hemmingsen L, Jorgensen FS. New leads of metallo-beta-lactamase inhibitors from structure-based pharmacophore design. Bioorganic & Medicinal Chemistry 2006 Apr 15;14(8):2627-35.

Olsen L, Rydberg P, Rod TH, Ryde U. Prediction of activation energies for hydrogen abstraction by cytochrome P450. Journal of Medicinal Chemistry 2006 Nov 2;49(22):6489-99.

Overy DP, Phipps RK, Frydenvang K, Larsen TO. epi-Neoxaline, a chemotaxonomic marker for Penicillium tulipae. Biochemical Systematics and Ecology 2006 Apr;34(4):345-8.

Roder G, Blicher T, Justesen S, Johannesen B, Kristensen O, Kastrup J, Buus S, Gajhede M. Crystal structures of two peptide-HLA-B*1501 complexes; structural characterization of the HLA-B62 supertype. Acta Crystallographica Section D-Biological Crystallography 2006 Nov;62:1300-10.

Rubal JJ, Guerra FM, Moreno-Dorado FJ, Jorge ZD, Massanet GM, Søhoel H, Smitt UW, Frydenvang K, Christensen SB, Nielsen C, Eriksson M. Sesquiterpenes from Thapsia nitida var. meridionalis and Thapsia nitida var. nitida. J Nat Prod 2006;69:1566-71.

Skov LK, Mirza O, Sprogoe D, Van der Veen BA, Remaud-Simeon M, Albenne C, Monsan P, Gajhede M. Crystal structure of the Glu328Gln mutant of Neisseria polysaccharea amylosucrase in complex with sucrose and maltoheptaose. Biocatalysis and Biotransformation 2006 Jan;24(1-2):99-105.

Skov LK, Seppala U, Coen JJF, Crickmore N, King TP, Monsalve R, Kastrup JS, Spangfort MD, Gajhede M. Structure of recombinant Ves v 2 at 2.0 angstrom resolution: structural analysis of an allergenic hyaluronidase from wasp venom. Acta Crystallographica Section D-Biological Crystallography 2006 Jun;62:595-604.

Svenningsen AB, Madsen KD, Liljefors T, Stafford GI, van Staden J, Jager AK. Biflavones from Rhus species with affinity for the GABA(A)/benzodiazepine receptor. Journal of Ethnopharmacology 2006 Jan 16;103(2):276-80.

Van der Veen BA, Skov LK, Potocki-Veronese G, Gajhede M, Monsan P, Remaud-Simeon M. Increased amylosucrase activity and specificity, and identification of regions important for activity, specificity and stability through molecular evolution. Febs Journal 2006 Feb;273(4):673-81.

Vestergaard B, Sanyal S, Roessle M, Mora L, Buckingham RH, Kastrup JS, Gajhede M, Svergun DI, Ehrenberg M. The SAXS solution structure of RF1 differs from its crystal structure and is similar to its ribosome bound cryo-EM structure. Molecular Cell 2005 Dec 22;20(6):929-38.

Vestergaard B, Hansen S. Application of Bayesian analysis to indirect Fourier transformation in small-angle scattering. Journal of Applied Crystallography 2006 Dec;39:797-804.

Other publications:

Frølund B, Madsen C, Jensen AA, Kristiansen U, Liljefors T. Effekt og bivirkninger: GABA fra _A til _C [Effect and side-effects: GABA from _A to _C - in Danish]. Lægemiddelforskning 2006, 32-33.

Houen G, Mølbak K, Christophersen C, Jørgensen FS, Nielsen L. Fugleinfluenza A (H5N1) - en pandemisk trussel? [Bird Flu A (H5N1) - a pandemic threat? - in Danish]. Dansk Kemi 2006;87(8):15-17.

Liljefors T. Biostrukturer och strukturell biologi på atomär nivå [Biostructures and structural biology at an atomic level - in Danish]. Carlsbergfondets Årsskrift 2006 2006, 50-56.

Olsen L, Kasper C, Kastrup JS, Gajhede M, Jørgensen FS. Hvad har varme at gøre med lægemidler? [Why heat and drugs has something in common? - in Danish]. Lægemiddelforskning 2006, 22-23.

Vestergaard B, Jeppesen MG, Kristensen O, Toft KN, Kastrup JS, Gajhede M. Ny SAXS'et metode på DFU [New SAXS'y method at DFU - in Danish]. Lægemiddelforskning 2006, 26-27.

Blicher T, Kastrup JS, Buus S, Gajhede M. High-resolution structure of HLA-A*1101 in complex with SARS nucleocapsid peptide. Acta Crystallographica Section D-Biological Crystallography 2005 Aug;61:1031-40.

Frandsen A, Pickering DS, Vestergaard B, Kasper C, Nielsen BB, Greenwood JR, Campiani G, Fattorusso C, Gajhede M, Schousboe A, Kastrup JS. Agonist binding, efficacy and domain closure of GluR2. Journal of Neurochemistry 2005 Aug;94:114.

Frandsen A, Pickering DS, Vestergaard B, Kasper C, Nielsen BB, Greenwood JR, Campiani G, Fattorusso C, Gajhede M, Schousboe A, Kastrup JS. Tyr702 is an important determinant of agonist binding and domain closure of the ligand-binding core of GluR2. Molecular Pharmacology 2005 Mar;67(3):703-13.

Frolund B, Jensen LS, Guandalini L, Canillo C, Vestergaard HT, Kristiansen U, Nielsen B, Stensbol TB, Madsen C, Krogsgaard-Larsen P, Liljefors T. Potent 4-aryl- or 4-arylalkyl-substituted 3-isoxazolol GABA(A) antagonists: Synthesis, pharmacology, and molecular modeling. Journal of Medicinal Chemistry 2005 Jan 27;48(2):427-39.

Guenat S, Kristensen O, Dar I, Kastrup JS, Roduit R, Maurer F, laman-Pillet N, Beckmann JS, Gajhede M, Bonny C. Structural basis for a novel SH3 domain function: Intrinsic dimerization of the IB1 scaffold protein. Diabetes 2005;54:A480.

Holm MM, Lunn ML, Traynelis SF, Kastrup JS, Egebjerg J. Structural determinants of agonist-specific kinetics at the ionotropic glutamate receptor 2. Proceedings of the National Academy of Sciences of the United States of America 2005 Aug 23;102(34):12053-8.

Holm MM, Naur P, Vestergaard B, Geballe MT, Gajhede M, Kastrup JS, Traynelis SF, Egebjerg J. A binding site tyrosine shapes desensitization kinetics and agonist potency at GluR2 - A mutagenic, kinetic, and crystallographic study. Journal of Biological Chemistry 2005 Oct 21;280(42):35469-76.

Johannessen BR, Skov LK, Kastrup JS, Kristensen O, Bolwig C, Larsen JN, Spangfort M, Lund K, Gajhede M. Structure of the house dust mite allergen Der f 2: Implications for function and molecular basis of IgE cross-reactivity. Febs Letters 2005 Feb 14;579(5):1208-12.

Jonsdottir SO, Jorgensen FS, Brunak S. Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates. Bioinformatics 2005 May 15;21(10):2145-60.

Jorgensen CS, Trandum C, Larsen N, Ryder LR, Gajhede M, Skov LK, Hojrup P, Barkholt V, Houen G. Conformational stability of calreticulin. Protein and Peptide Letters 2005 Oct;12(7):687-93.

Kulahin N, Kasper C, Kristensen O, Kastrup JS, Berezin V, Bock E, Gajhede M. Expression, crystallization and preliminary X-ray analysis of the extracellular Ig modules I-IV and F3 modules I-III of the neural cell-adhesion molecule L1. Acta Crystallographica Section F-Structural Biology and Crystallization Communications 2005 Sep;61:858-60.

Meno K, Thorsted PB, Ipsen H, Kristensen O, Larsen JN, Spangfort MD, Gajhede M, Lund K. The crystal structure of recombinant proDer p 1, a major house dust mite proteolytic allergen. Journal of Immunology 2005 Sep 15;175(6):3835-45.

Naur P, Vestergaard B, Skov LK, Egebjerg J, Gajhede M, Kastrup JS. Crystal structure of the kainate receptor GluR5 ligand-binding core in complex with (S)-glutamate. Febs Letters 2005 Feb 14;579(5):1154-60.

Nielsen AB, Frydenvang K, Liljefors T, Buur A, Larsen C. Assessment of the combined approach of N-alkylation and salt formation to enhance aqueous solubility of tertiary amines using bupivacaine as a model drug. European Journal of Pharmaceutical Sciences 2005 Jan;24(1):85-93.

Nielsen BB, Pickering DS, Greenwood JR, Brehm L, Gajhede M, Schousboe A, Kastrup JS. Exploring the GluR2 ligand-binding core in complex with the bicyclical AMPA analogue (S)-4-AHCP. Febs Journal 2005 Apr;272(7):1639-48.

Overy DP, Larsen TO, Dalsgaard PW, Frydenvang K, Phipps R, Munro MHG, Christophersen C. Andrastin A and barceloneic acid metabolites, protein farnesyl transferase inhibitors from Penicillium alborcoremium: chemotaxonomic significance and pathological implications. Mycological Research 2005 Nov;109:1243-9.

Petersson B, Nielsen BB, Rasmussen H, Larsen IK, Gajhede M, Nielsen PE, Kastrup JS. Crystal structure of a partly self-complementary peptide nucleic acid (PNA) oligomer showing a duplex-triplex network. Journal of the American Chemical Society 2005 Feb 9;127(5):1424-30.

Vabeno J, Nielsen CU, Steffansen B, Lejon T, Sylte I, Jorgensen FS, Luthman K. Conformational restrictions in ligand binding to the human intestinal
di-/tripeptide transporter: implications for design of hPEPT1 targeted prodrugs.
Bioorg Med Chem. 2005 Mar 15;13(6):1977-88.

Other publications:

Andersen R, Steffansen B, Jørgensen FS, Nielsen CU. Forudsigelser med hjælp fra det virtuelle rum. Lægemiddelforskning. 2005, 24-25.

Christensen SB, Søhoel H, Liljefors T. Kemikere overgår naturen. Lægemiddelforskning. 2005, 28-29.

Johannessen BR, Skov LK, Kastrup JS, Gajhede M. Modificerede allergener til allergivaccine. Lægemiddelforskning. 2005, 12-13.

Naur P, Vestergaard B, Skov LK, Egebjerg J, Gajhede M, Kastrup JS. Farmaceutiske låsesmede på arbejde. Lægemiddelforskning. 2005, 26-27.

Afzelius L, Raubacher F, Karlen A, Jorgensen FS, Andersson TB, Masimirembwa CM, Zamora I. Structural analysis of CYP2C9 and CYP2C5 and an evaluation of commonly used molecular modeling techniques. Drug Metab Dispos. 2004 Nov;32(11):1218-29.

Alifrangis M, Christensen IT, Jorgensen FS, Ronn AM, Weng JE, Chen M, Bygbjerg IC, Sirawaraporn W, Palarasah Y, Koch C. Homology building as a means to define antigenic epitopes on dihydrofolatereductase (DHFR) from Plasmodium falciparum. Malar J. 2004 Jun 12;3(1):16.

Conti P, De Amici M, Grazioso G, Roda G, Barberis Negra FF, Nielsen B,Stensbol TB, Madsen U, Brauner-Osborne H, Frydenvang K, De Sarro G, Toma L, De Micheli C. Design, synthesis, and pharmacological characterization of novel, potent NMDA receptor antagonists. J Med Chem. 2004 Dec 30;47(27):6740-8.

Dalsgaard PW, Larsen TO, Frydenvang K, Christophersen C. Psychrophilin A and cycloaspeptide D, novel cyclic peptides from the psychrotolerant fungus Penicillium ribeum. J Nat Prod. 2004 May;67(5):878-81.

Frydenvang K, Sommer MB, Heckmann D, Nielsen O, Bang-Andersen B. 2-(2,3-Dihydro-1H-indol-3-yl)ethanol: synthesis, separation of enantiomers, and assignment of absolute stereochemistry by X-ray structure analysis. Chirality. 2004 Feb;16(2):126-30.

Holm J, Gajhede M, Ferreras M, Henriksen A, Ipsen H, Larsen JN, Lund L, Jacobi H, Millner A, Wurtzen PA, Spangfort MD. Allergy vaccine engineering: epitope modulation of recombinant Bet v 1 reduces IgE binding but retains protein folding pattern for induction of protective blocking-antibody responses. J Immunol. 2004 Oct 15;173(8):5258-67.

Jensen AA, Mikkelsen I, Frolund B, Frydenvang K, Brehm L, Jaroszewski JW, Brauner-Osborne H, Falch E, Krogsgaard-Larsen P. Carbamoylcholine homologs: synthesis and pharmacology at nicotinic acetylcholine receptors. Eur J Pharmacol. 2004 Aug 23;497(2):125-37.

Jensen MH, Mirza O, Albenne C, Remaud-Simeon M, Monsan P, Gajhede M, Skov LK. Crystal structure of the covalent intermediate of amylosucrase from Neisseria polysaccharea. Biochemistry. 2004 Mar 23;43(11):3104-10.

Kahnberg P, Howard MH, Liljefors T, Nielsen M, Nielsen EO, Sterner O, Pettersson I. The use of a pharmacophore model for identification of novel ligands for the benzodiazepine binding site of the GABAA receptor. J Mol Graph Model. 2004 Dec;23(3):253-61.

Kristensen O, Laurberg M, Liljas A, Kastrup JS, Gajhede M. Structural characterization of the stringent response related exopolyphosphatase/guanosine pentaphosphate phosphohydrolase protein family. Biochemistry. 2004 Jul 20;43(28):8894-900.

Krogsgaard-Larsen P, Frolund B, Liljefors T, Ebert B. GABA(A) agonists and partial agonists: THIP (Gaboxadol) as a non-opioid analgesic and a novel type of hypnotic. Biochem Pharmacol. 2004 Oct 15;68(8):1573-80.

Kulahin N, Kasper C, Gajhede M, Berezin V, Bock E, Kastrup JS. Expression, crystallization and preliminary X-ray analysis of extracellular modules of the neural cell-adhesion molecules NCAM and L1. Acta Crystallogr D Biol Crystallogr. 2004 Mar;60(Pt 3):591-3. Epub 2004 Feb 25.

Kunick C, Lauenroth K, Wieking K, Xie X, Schultz C, Gussio R, Zaharevitz D, Leost M, Meijer L, Weber A, Jorgensen FS, Lemcke T. Evaluation and comparison of 3D-QSAR CoMSIA models for CDK1, CDK5, and GSK-3 inhibition by paullones. J Med Chem. 2004 Jan 1;47(1):22-36.

Olsen L, Pettersson I, Hemmingsen L, Adolph HW, Jorgensen FS. Docking and scoring of metallo-beta-lactamases inhibitors.J Comput Aided Mol Des. 2004 Apr;18(4):287-302.

Parshad H, Frydenvang K, Liljefors T, Sorensen HO, Larsen C. Aqueous solubility study of salts of benzylamine derivatives and p-substituted benzoic acid derivatives using X-ray crystallographic analysis. Int J Pharm. 2004 Jan 9;269(1):157-68.

Pedersen AK, Peters G GH, Moller KB, Iversen LF, Kastrup JS. Water-molecule network and active-site flexibility of apo protein tyrosine phosphatase 1B. Acta Crystallogr D Biol Crystallogr. 2004 Sep;60(Pt 9):1527-34. Epub 2004 Aug 6.

Poulsen A, Bjornholm B, Gundertofte K, Pogozheva ID, Liljefors T. Pharmacophore and receptor models for neurokinin receptors. J Comput Aided Mol Des. 2003 Nov;17(11):765-83.

Rasmussen H, Liljefors T, Petersson B, Nielsen PE, Liljefors T, Kastrup JS. The influence of a chiral amino acid on the helical handedness of PNA in solution and in crystals. J Biomol Struct Dyn. 2004 Feb;21(4):495-502.

Sprogoe D, van den Broek LA, Mirza O, Kastrup JS, Voragen AG, Gajhede M, Skov LK. Crystal structure of sucrose phosphorylase from Bifidobacterium adolescentis. Biochemistry. 2004 Feb 10;43(5):1156-62.

Staerk D, Skole B, Jorgensen FS, Budnik BA, Ekpe P, Jaroszewski JW. Isolation of a library of aromadendranes from Landolphia dulcis and its characterization using the VolSurf approach. J Nat Prod. 2004 May;67(5):799-805.

Vogensen SB, Greenwood JR, Varming AR, Brehm L, Pickering DS, Nielsen B, Liljefors T, Clausen RP, Johansen TN, Krogsgaard-Larsen P. A stereochemical anomaly: the cyclised (R)-AMPA analogue (R)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-5-carboxylic acid [(R)-5-HPCA] resembles (S)-AMPA at glutamate receptors. Org Biomol Chem. 2004 Jan 21;2(2):206-13. Epub 2003 Nov 24.

Other publications:

Olsen L, Bergmann R, Jørgensen FS. Computeren kan forudsige lægemidlers omdannelse. [Computer-aided prediction of drug metabolism]. Lægemiddelforskning 2004;26-27.

Albenne, C., van der Veen, B. A., Potocki-Veronese, G., Joucla, G., Skov, L., Mirza, O., Gajhede, M., Monsan, P., & Remaud-Simeon, M. (2003). Rational and combinatorial engineering of the glucan synthesizing enzyme amylosucrase. Biocat. Biotrans. 21, 271-277

Balle, T., Perregaard, J., Ramirez, M. T., Larsen, A. K., Soby, K. K., Liljefors, T., & Andersen, K. (2003). Synthesis and structure activity relationships of a new class of highly selective alpha(1)-adrenoceptor antagonists derived from the antipsychotic sertindole. Abs. Pap. Am. Chem. Soc 226, U70

Balle, T., Perregaard, J., Larsen, A. K., Ramirez, M. T., Soby, K. K., Liljefors, T., & Andersen, K. (2003). Synthesis and structure-affinity relationship investigations of 5-aminomethyl and 5-carbamoyl analogues of the antipsychotic sertindole. A new class of selective alpha(1) adrenoceptor antagonists. Bioorg. Med. Chem. 11, 1065-1078

Balle, T., Perregaard, J., Ramirez, M. T., Larsen, A. K., Soby, K. K., Liljefors, T., & Andersen, K. (2003). Synthesis and structure-affinity relationship investigations of 5-heteroaryl-substituted analogues of the antipsychotic sertindole. A new class of highly selective alpha(1) adrenoceptor antagonists. J. Med. Chem. 46, 265-283

Balle, T., Andersen, K., Soby, K. K., & Liljefors, T. (2003). A(1) Adrenoceptor subtype selectivity - 3D-QSAR models for a new class of alpha(1) adrenoceptor antagonists derived from the novel antipsychotic sertindole. J. Mol. Graph. Mol. 21, 523-534

Bjerrum, E. J., Kristensen, A. S., Pickering, D. S., Greenwood, J. R., Nielsen, B., Liljefors, T., Schousboe, A., Brauner-Osborne, H., & Madsen, U. (2003). Design, synthesis, and pharmacology of a highly subtype-selective GluR1/2 agonist, (RS)-2-amino-3-(4-chloro-3-hydroxy-5-isoxazolyl)propionic acid (Cl-HIBO). J. Med. Chem. 46, 2246-2249

Dar, I., Bonny, C., Pedersen, J. T., Gajhede, M., & Kristensen, O. (2003). Crystallization and preliminary crystallographic characterization of an SH3 domain from the IB1 scaffold protein. Acta Cryst. D 59, 2300-2302

Hogner, A., Greenwood, J. R., Liljefors, T., Lunn, M. L., Egebjerg, J., Larsen, I. K., Gouaux, E., & Kastrup, J. S. (2003). Competitive antagonism of AMPA receptors by ligands of different classes: Crystal structure of ATPO bound to the GluR2 ligand-binding core, in comparison with DNQX. J. Med. Chem. 46, 214-221

Johansen, T. N., Greenwood, J. R., Frydenvang, K., Madsen, U., & Krogsgaard-Larsen, P. (2003). Stereostructure-activity studies on agonists, at the AMPA and kainate subtypes of ionotropic glutamate receptors. Chirality 15, 167-179

Jorgensen, A. T., Sorensen, M. D., Bjorkling, F., & Liljefors, T. (2003). Binding of alpha-hydroxy-beta-amino acid inhibitors to methionine aminopeptidase. The performance of two types of scoring functions. J. Comp. Mol. Des. 17, 383-397

Kristensen, O. & Gajhede, M. (2003). Chaperone binding at the ribosomal exit tunnel. Structure 11, 1547-1556

Lunn, M. L., Hogner, A., Stensbol, T. B., Gouaux, E., Egebjerg, J., & Kastrup, J. S. (2003). Three-dimensional structure of the ligand-binding core of GluR2 in complex with the agonist (S)-ATPA: Implications for receptor subunit selectivity. J. Med. Chem. 46 , 872-875

Nielsen, M. M., Liljefors, T., Krogsgaard-Larsen, P., & Egebjerg, J. (2003). The selective activation of the glutamate receptor GluR5 by ATPA is controlled by serine 741. Mol. Pharmacol. 63, 19-25

Parshad, H., Frydenvang, K., Liljefors, T., Cornett, C., & Larsen, C. (2003). Assessment of drug salt release from solutions, suspensions and in situ suspensions using a rotating dialysis cell. Eu. J. Pharm. Sci. 19, 263-272

Soroka, V., Kolkova, K., Kastrup, J. S., Diederichs, K., Breed, J., Kiselyov, V. V., Poulsen, F. M., Larsen, I. K., Welte, W., Berezin, V., Bock, E., & Kasper, C. (2003). Structure and interactions of NCAM Ig1-2-3 suggest a novel zipper mechanism for homophilic adhesion. Structure 11, 1291-1301

Spangfort, M. D., Mirza, O., Ipsen, H., van Neerven, R. J. J., Gajhede, M., & Larsen, J. N. (2003). Dominating IgE-binding epitope of Bet v 1, the major allergen of birch pollen, characterized by X-ray crystallography and site-directed mutagenesis. J. Immunol. 171, 3084-3090

Other publications:

Våbenø J, Nielsen CU, Steffansen B, Jørgensen FS. Kan lægemiddelstoffer smugles ind i organismen? [Is it possible to smuggle drug substances into the organism?]. Lægemiddelforskning 2003;(18):19.

Vestergaard B, Mirza O, Kastrup JS, Gajhede M. Struktur på allergiens signalveje. [Structuring the signaling pathways of allergy]. Lægemiddelforskning 2003;32-33.

Albenne, C., De Montalk, G. P., Monsan, P., Skov, L., Mirza, O., Gajhede, M., & Remaud-Simeon, M. (2002). Site-directed mutagenesis of key amino acids in the active site of amylosucrase from Neisseria polysaccharea.  Biologia 57, 119-128

Albenne, C., Skov, L. K., Mirza, O., Gajhede, M., Potocki-Veronese, G., Monsan, P., & Remaud-Simeon, M. (2002). Maltooligosaccharide disproportionation reaction: an intrinsic property of amylosucrase from Neisseria polysaccharea. Febs 527, 67-70

Bunch, L., Liljefors, T., Greenwood, J. R., Frydenvang, K., Brauner-Osborne, H., Krogsgaard-Larsen, P., & Madsen, U. (2002). Rational design, synthesis, and pharmacological evaluation of 2-azanorbornane-3-exo,5-endo-dicarboxylic acid: A novel conformationally restricted glutamic acid analogue. J. Org. Chem. 68, 1489-1495

Clausen, V., Frydenvang, K., Koopmann, R., Jorgensen, L. B., Abbiw, D. K., Ekpe, P., & Jaroszewski, J. W. (2002). Plant analysis by butterflies: Occurrence of cyclopentenylglycines in Passifloraceae, Flacourtiaceae, and Turneraceae and discovery of the novel nonproteinogenic amino acid 2-(3 '-cyclopentenyl)glycine in Rinorea. J. Nat. Prod. 65, 542-547

Frolund, B., Jorgensen, A. T., Tagmose, L., Stensbol, T. B., Vestergaard, H. T., Engblom, C., Kristiansen, U., Sanchez, C., Krogsgaard-Larsen, P., & Liljefors, T. (2002). Novel class of potent 4-arylalkyl substituted 3-isoxazolol GABA(A) antagonists: Synthesis, pharmacology, and molecular modeling. J. Med. Chem. 45, 2454-2468

Frydenvang, K., Greenwood, J. R., Vogensen, S. B., & Brehm, L. (2002). Structural features of ATPA and thio-ATPA-potent and selective GluR5 receptor agonists. Crystal structure determinations and quantum chemical calculations. Struc. Chem. 13, 479-490

Guldbrandt, M., Johansen, T. N., Frydenvang, K., Brauner-Osborne, H., Stensbol, T. B., Nielsen, B., Karla, R., Santi, F., Krogsgaard-Larsen, P., & Madsen, U. (2002). Glutamate receptor ligands: Synthesis, stereochemistry, and enantiopharmacology of methylated 2-aminoadipic acid analogs. Chirality 14, 351-363

Hogner, A., Kastrup, J. S., Jin, R., Liljefors, T., Mayer, M. L., Egebjerg, J., Larsen, I. K., & Gouaux, E. (2002). Structural basis for AMPA receptor activation and ligand selectivity: Crystal structures of five agonist complexes with the GluR2 ligand-binding core. J. Mol. Biol. 322, 93-109

Holm, J., Gajhede, M., Ipsen, H., Ferreras, M., Larsen, J. N., Lund, K., Wurtzen, P. A., Millner, A., Jacobi, H., & Spangfort, M. D. (2002). Allergy vaccine engineering: epitope modulation by in vitro mutagenesis reduces anaphylactic potential and retains protein folding pattern for the induction of 'blocking antibodies'. Allergy 57, 65

Johansen, T. N., Janin, Y. L., Nielsen, B., Frydenvang, K., Brauner-Osborne, H., Stensbol, T. B., Vogensen, S. B., Madsen, U., & Krogsgaard-Larsen, P. (2002). 2-amino-3-(3-hydroxy-1,2,5-thiadiazol-4-yl)propionic acid: Resolution, absolute stereochemistry and enantiopharmacology at glutamate receptors. Bioorg. Med. Chem. 10, 2259-2266

Jorgensen, A. T., Norrby, P. O., & Liljefors, T. (2002). Investigation of the metal binding site in methionine aminopeptidase by density functional theory. J. Comp. Mol. Des. 16, 167-179

Jorgensen, F. S., Kristensen, J. B., & Chistensen, I. T. (2002). Prediction of aqueous solubility. Abs. Pap. Am. Chem. Soc 223, U352

Kahnberg, P., Lager, E., Rosenberg, C., Schougaard, J., Camet, L., Sterner, O., Nielsen, E. O., Nielsen, M., & Liljefors, T. (2002). Refinement and evaluation of a pharmacophore model for flavone derivatives binding to the benzodiazepine site of the GABA(A) receptor. J. Med. Chem. 45, 4188-4201

Kasper, C., Lunn, M. L., Liljefors, T., Gouaux, E., Egebjerg, J., & Kastrup, J. S. (2002). GluR2 ligand-binding core complexes: importance of the isoxazolol moiety and 5-substituent for the binding mode of AMPA-type agonists. Febs 531, 173-178

Kristensen, O., Laurberg, M., & Gajhede, M. (2002). Crystallization of a stringent response factor from Aquifex aeolicus. Acta Cryst. D 58, 1198-1200

Krogsgaard-Larsen, P., Frolund, B., & Liljefors, T. (2002). Specific GABA(A) agonists and partial agonists. Chem. Rec. 2, 419-430

Lau, J. F., Hansen, T. K., Kilburn, J. P., Frydenvang, K., Holsworth, D. D., Ge, Y., Uyeda, R. T., Judge, L. M., & Andersen, H. S. (2002). A convenient large-scale chiral synthesis of protected 2-substituted 4-oxo-piperidine derivatives. Tetrahedron 58, 7339-7344

Meno, K., Jennings, S., Smith, A. T., Henriksen, A., & Gajhede, M. (2002). Structural analysis of the two horseradish peroxidase catalytic residue variants H42E and R38S/H42E: implications for the catalytic cycle. Acta Cryst. D 58, 1803-1812

Meno, K., Ipsen, H., Gajhede, M., & Spangfort, M. (2002). Molecular characterization of the major timothy grass pollen allergen Phl p 5. Allergy 57, 280

Mortensen, M., Frolund, B., Jorgensen, A. T., Liljefors, T., Krogsgaard-Larsen, P., & Ebert, B. (2002). Activity of novel 4-PIOL analogues at human alpha(1)beta(2)gamma(2S) GABA(A) receptors-correlation with hydrophobicity (vol 451, pg 125, 2002). Eu J. Pharmacol. 453, 345-346

Mortensen, M., Frolund, B., Jorgensen, A. T., Liljefors, T., Krogsgaard-Larsen, P., & Ebert, B. (2002). Activity of novel 4-PIOL analogues at human alpha(1)beta(2)gamma(2S) GABA(A) receptors - correlation with hydrophobicity. Eu J. Pharmacol. 451, 125-132

Nielsen, C. U., Brodin, B., Jorgensen, F. S., Frokjaer, S., & Steffansen, B. (2002). Human peptide transporters: therapeutic applications. Exp. Opin. Ther. Pat. 12, 1329-1350

Parshad, H., Frydenvang, K., Liljefors, T., & Larsen, C. S. (2002). Correlation of aqueous solubility of salts of benzylamine with experimentally and theoretically derived parameters. A multivariate data analysis approach. Int. J. Pharmaceutics 237, 193-207

Poulsen, A., Liljefors, T., Gundertofte, K., & Bjornholm, B. (2002). A pharmacophore model for NK2 antagonist comprising compounds from several structurally diverse classes. J. Comp. Mol. Des. 16, 273-286

Skov, L. K., Mirza, O., Sprogoe, D., Dar, I., Remaud-Simeon, M., Albenne, C., Monsan, P., & Gajhede, M. (2002). Oligosaccharide and sucrose complexes of amylosucrase - Structural implications for the polymerase activity. J. Biol. Chem. 277, 47741-47747

Spangfort, M. D., Henriksen, A., Gajhede, M., Jim, S. Y., Monsalve, R. I., Kagey-Sobotka, A., Lichtenstein, L. M., & King, T. P. (2002). Recombinant venom hybrid allergens with reduced anaphylactic potential. Allergy 57, 5

Terp, B. N., Cooper, D. N., Christensen, I. T., Jorgensen, F. S., Bross, P., Gregersen, N., & Krawczak, M. (2002). Assessing the relative importance of the biophysical properties of amino acid substitutions associated with human genetic disease. Hum. Mut. 20 , 98-109

Terp, G. E., Cruciani, G., Christensen, I. T., & Jorgensen, F. S. (2002). Structural differences of matrix metalloproteinases with potential implications for inhibitor selectivity examined by the GRID/CPCA approach.  J. Med. Chem. 45, 2675-2684

Banke, T. G., Greenwood, J. R., Christensen, J. K., Liljefors, T., Traynelis, S. F., Schousboe, A., & Pickering, D. S. (2001). Identification of amino acid residues in GluR1 responsible for ligand binding and desensitization. J. Neurosci. 21, 3052-3062

Banke, T. G., Greenwood, J. R., Christensen, J. K., Liljefors, T., Traynelis, S. F., Schousboe, A., & Pickering, D. S. (2001). Amino acid residues in GLUR1(0) responsible for binding and desensitization. J. Neurochem. 78, 179

Bunch, L., Norrby, P. O., Frydenvang, K., Krogsgaard-Larsen, P., & Madsen, U. (2001). Unprecedented migration of N-alkoxycarbonyl groups in protected pyroglutaminol. Org. Lett. 3 , 433-435

Campiani, G., Morelli, E., Nacci, V., Fattorusso, C., Ramunno, A., Novellino, E., Greenwood, J., Liljefors, T., Griffiths, R., Sinclair, C., Reavy, H., Kristensen, A. S., Pickering, D. S., Schousboe, A., Cagnotto, A., Fumagalli, E., & Mennini, T. (2001). Characterization of the 1H-cyclopentapyrimidine-2,4(1H,3H)-dione derivative (S)-CPW399 as a novel, potent, and subtype-selective AMPA receptor full agonist with partial desensitization properties. J. Med. Chem. 44, 4501-4504

Eldrup, A. B., Nielsen, B. B., Haaima, G., Rasmussen, H., Kastrup, J. S., Christensen, C., & Nielsen, P. E. (2001). 1,8-Naphthyridin-2(1H)-ones - Novel bicyclic and tricyclic analogues of thymine in peptide nucleic acids (PNAs). Eu. J. Org. Chem. 1781-1790

Gajhede, M. (2001). Plant peroxidases: substrate complexes with mechanistic implications. Biochem. Soc. Trans. 29, 91-99

Henriksen, A., King, T. P., Mirza, O., Monsalve, R. I., Meno, K., Ipsen, H., Larsen, J. N., Gajhede, M., & Spangfort, M. D. (2001). Major venom allergen of yellow jackets, Ves v 5: Structural characterization of a pathogenesis-related protein superfamily. Prot. Struc. Fun. Gen. 45, 438-448

Henriksen, A., Mirza, O., Indiani, C., Teilum, K., Smulevich, G., Welinder, K. G., & Gajhede, M. (2001). Structure of soybean seed coat peroxidase: A plant peroxidase with unusual stability and haem-apoprotein interactions. Prot. Sci. 10, 108-115

Holm, J., Baerentzen, G., Gajhede, M., Ipsen, H., Larsen, J. N., Lowenstein, H., Wissenbach, M., & Spangfort, M. D. (2001). Molecular basis of allergic cross-reactivity between group 1 major allergens from birch and apple. J. Chromatog. B 756, 307-313

Jensen, K. P., Sauer, S. P. A., Liljefors, T., & Norrby, P. O. (2001). Theoretical investigation of steric and electronic effects in coenzyme B-12 models. Organometallics 20, 550-556

Johansen, T. N., Stensbol, T. B., Nielsen, B., Vogensen, S. B., Frydenvang, K., Slok, F. A., Brauner-Osborne, H., Madsen, U., & Krogsgaard-Larsen, P. (2001). Resolution, configurational assignment, and enantiopharmacology at glutamate receptors of 2-amino-3-(3-carboxy-5-methyl-4-isoxazolyl)propionic acid (ACPA) and demethyl-ACPA. Chirality 13, 523-532

Kastrup, J. S., Linde, V., Pedersen, A. K., Stoffer, B., Iversen, L. F., Larsen, I. K., Rasmussen, P. B., Flodgaard, H. J., & Bjorn, S. E. (2001). Two mutants of human heparin binding protein (CAP37): Toward the understanding of the nature of lipid A/LPS and BPTI binding. Prot. Struc. Fun. Gen. 42, 442-451

Krebs, F. C., Jorgensen, M., Lebech, B., & Frydenvang, K. (2001). A perdeuterated cryoprotectant for neutron studies and a demonstration of its use for neutron powder diffraction on L-(-)-ephedrine hemihydrate. J. Appl. Cryst. 34, 203-207

Madsen, U., Brauner-Osborne, H., Frydenvang, K., Hvene, L., Johansen, T. N., Nielsen, B., Sanchez, C., Stensbol, T. B., Bischoff, F., & Krogsgaard-Larsen, P. (2001). Synthesis and pharmacology of 3-isoxazolol amino acids as selective antagonists at group I metabotropic glutamic acid receptors. J. Med. Chem. 44, 1051-1059

Mirza, O., Skov, L. K., Remaud-Simeon, M., De Montalk, G. P., Albenne, C., Monsan, P., & Gajhede, M. (2001). Crystal structures of amylosucrase from Neisseria polysaccharea in complex with D-glucose and the active site mutant Glu328Gln in complex with the natural substrate sucrose. Biochemistry 40, 9032-9039

Nielsen, K. L., Indiani, C., Henriksen, A., Feis, A., Becucci, M., Gajhede, M., Smulevich, G., & Welinder, K. G. (2001). Differential activity and structure of highly similar peroxidases. Spectroscopic, crystallographic, and enzymatic analyses of lignifying Arabidopsis thaliana peroxidase A2 and horseradish peroxidase A2. Biochemistry 40, 11013-11021

Nielsen, P. A. & Liljefors, T. (2001). Conformational analysis of kainate in aqueous solution in relation to its binding to AMPA and kainic acid receptors. J. Comp. Mol. Des. 15, 753-763

Nielsen, P. A., Jaroszewski, J. W., Norrby, P. O., & Liljefors, T. (2001). An NMR and ab initio quantum chemical study of acid-base equilibria for conformationally constrained acidic alpha-amino acids in aqueous solution. J. Am. Chem. Soc. 123, 2003-2006

Pawlas, J., Greenwood, J., Vedso, P., Liljefors, T., Jakobsen, P., Huusfeldt, P. O., & Begtrup, M. (2001). Halogenation of pyrazoloquinolines and pyrazoloisoquinolines. Theoretical analysis of the regioreactivity and cross-coupling of 3-halogen derivatives. J. Chem. Soc. Perk. Trans. 1 861-866

Skov, L. K., Mirza, O., Henriksen, A., De Montalk, G. P., Remaud-Simeon, M., Sarcabal, P., Willemot, R. M., Monsan, P., & Gajhede, M. (2001). Amylosucrase, a glucan-synthesizing enzyme from the alpha-amylase family.  J. Biol. Chem. 276, 25273-25278

Sorensen, D., Nielsen, T. H., Christophersen, C., Sorensen, J., & Gajhede, M. (2001). Cyclic lipoundecapeptide amphisin from Pseudomonas sp strain DSS73. Acta Cryst. C 57, 1123-1124

Stensbol, T. B., Jensen, H. S., Nielsen, B., Johansen, T. N., Egebjerg, J., Frydenvang, K., & Krogsgaard-Larsen, P. (2001). Stereochemistry and molecular pharmacology of (S)-thio-ATPA, a new potent and selective GluR5 agonist. Eu J. Pharmacol. 411, 245-253

Terp, G. E., Johansen, B. N., Christensen, I. T., & Jorgensen, F. S. (2001). A new concept for multidimensional selection of ligand conformations (MultiSelect) and multidimensional scoring (MultiScore) of protein-ligand binding affinities. J. Med. Chem. 44, 2333-2343

Bostrom, J., Gundertofte, K., & Liljefors, T. (2000). A pharmacophore model for dopamine D-4 receptor antagonists. J. Comp. Mol. Des. 14, 769-786

Frolund, B., Tagmose, L., Liljefors, T., Stensbol, T. B., Engblom, C., Kristiansen, U., & Krogsgaard-Larsen, P. (2000). A novel class of potent 3-isoxazolol GABA(A) antagonists: design, synthesis, and pharmacology. J. Med. Chem. 43, 4930-4933

Hartvig, L., Lukensmejer, B., Liljefors, T., & Dekermendjian, K. (2000). Two conserved arginines in the extracellular N-terminal domain of the GABA(A) receptor alpha(5) subunit are crucial for receptor function. J. Neurochem. 75, 1746-1753

Henriksen, A., Anthoni, U., Nielsen, T. H., Sorensen, J., Christophersen, C., & Gajhede, M. (2000). Cyclic lipoundecapeptide tensin from Pseudomonas fluorescens strain 96.578. Acta Cryst. C  56, 113-115

Kasper, C., Rasmussen, H., Kastrup, J. S., Ikemizu, S., Jones, E. Y., Berezin, V., Bock, E., & Larsen, I. K. (2000). Structural basis of cell-cell adhesion by NCAM. Nat. Struc. Biol. 7, 389-393

Krogsgaard-Larsen, P., Frolund, B., & Frydenvang, K. (2000). GABA uptake inhibitors. Design, molecular pharmacology and therapeutic aspects. Curr. Pharm. Des. 6, 1193-1209

Larsen, T. O., Frydenvang, K., & Frisvad, J. C. (2000). UV-guided screening of benzodiazepine producing species in Penicillium. Biochem. System. Ecol. 28, 881-886

Linde, V., Flodgaard, H., Kastrup, J. S., & Bjorn, S. (2000). Measurement of apoptosis by the TUNEL method using scintillating microplates. Analyt. Biochem. 280, 186-188

Linde, V., Bjorn, S., Kastrup, J. S., & Flodgaard, H. (2000). Lipopolysaccharide affinity measurement by scintillation proximity assay: Application to human heparin binding protein. Biotechniques 28, 218-+

Mirza, O., Henriksen, A., Ostergaard, L., Welinder, K. G., & Gajhede, M. (2000). Arabidopsis thaliana peroxidase N: structure of a novel neutral peroxidase. Acta Cryst. D 56, 372-375

Mirza, O., Henriksen, A., Ipsen, H., Larsen, J. N., Wissenbach, M., Spangfort, M. D., & Gajhede, M. (2000). Dominant epitopes and allergic cross-reactivity: Complex formation between a Fab fragment of a monoclonal murine IgG antibody and the major allergen from birch pollen Bet v 1. J. Immunol. 165, 331-338

Nielsen, B. B., Kastrup, J. S., Rasmussen, H., Graversen, J. H., Etzerodt, M., Thogersen, H. C., & Larsen, I. K. (2000). Crystallization and molecular-replacement solution of a truncated form of human recombinant tetranectin. Acta Cryst. D 56, 637-639

Nielsen, P. A., Norrby, P. O., Liljefors, T., Rega, N., & Barone, V. (2000). Quantum mechanical conformational analysis of beta-alanine zwitterion in aqueous solution. J. Am. Chem. Soc. 122, 3151-3155

Nielsen, S. F., Nielsen, E. O., Olsen, G. M., Liljefors, T., & Peters, D. (2000). Novel potent ligands for the central nicotinic acetylcholine receptor: Synthesis, receptor binding, and 3D-QSAR analysis. J. Med. Chem. 43, 2217-2226

Ostergaard, L., Teilum, K., Mirza, O., Mattsson, O., Petersen, M., Welinder, K. G., Mundy, J., Gajhede, M., & Henriksen, A. (2000). Arabidopsis ATP A2 peroxidase. Expression and high-resolution structure of a plant peroxidase with implications for lignification. Plant Mol. Biol. 44, 231-243

Skov, L. K., Mirza, O., Henriksen, A., De Montalk, G. P., Remaud-Simeon, M., Sarcabal, P., Willemot, R. M., Monsan, P., & Gajhede, M. (2000). Crystallization and preliminary X-ray studies of recombinant amylosucrase from Neisseria polysaccharea. Acta Cryst. D 56, 203-205

Snall, S. & Liljefors, T. (2000). Leachability of major elements from minerals in strong acids. J. Geochem. Expl. 71, 1-12

Spangfort, M. D., Holm, J., Larsen, J. N., Mirza, O., Cordes, H., Bjerke, T., Gajhede, M., & Ipsen, H. (2000). The potential use of recombinant allergens for immunotherapy. J. All. Clin. Immunol. 105, S169

Terp, G. E., Christensen, I. T., & Jorgensen, F. S. (2000). Structural differences of matrix metalloproteinases. Homology modeling and energy minimization of enzyme-substrate complexes. J. Biomol. Struc. Dyn. 17, 933-946

Thorsted, P. B., Holm, J., Koed, G. K., Monsalve, R., King, T. P., Gajhede, M., Spangfort, M. D., & Henriksen, A. (2000). Structural analysis and mapping of IgE-binding epitopes on vespid venom allergen Ves v 5. J. All. Clin. Immunol. 105, S330

Vogensen, S. B., Jensen, H. S., Stensbol, T. B., Frydenvang, K., Bang-Andersen, B., Johansen, T. N., Egebjerg, J., & Krogsgaard-Larsen, P. (2000). Resolution, configurational assignment, and enantiopharmacology of 2-amino-3-[3-hydroxy-5-(2-methyl-2H-tetrazol-5-yl)isoxazol-4-yl]propionic acid, a potent GluR3-and GluR4-preferring AMPA receptor agonist. Chirality 12, 705-713

Dekermendjian, K., Kahnberg, P., Witt, M. R., Sterner, O., Nielsen, M., & Liljefors, T. (1999). Structure-activity relationships and molecular modeling analysis of flavonoids binding to the benzodiazepine site of the rat brain GABA(A) receptor complex. J. Med. Chem. 42, 4343-4350

Falch, E., Perregaard, J., Frolund, B., Sokilde, B., Buur, A., Hansen, L. M., Frydenvang, K., Brehm, L., Bolvig, T., Larsson, O. M., Sanchez, C., White, H. S., Schousboe, A., & Krogsgaard-Larsen, P. (1999). Selective inhibitors of glial GABA uptake: Synthesis, absolute stereochemistry, and pharmacology of the enantiomers of 3-hydroxy-4-amino-4,5,6,7-tetrahydro-1,2-benzisoxazole (exo-THPO) and analogues. J. Med. Chem. 42, 5402-5414

Haaima, G., Rasmussen, H., Schmidt, G., Jensen, D. K., Kastrup, J. S., Stafshede, P. W., Norden, B., Buchardt, O., & Nielsen, P. E. (1999). Peptide nucleic acids (PNA) derived from N-(N-methylaminoethyl)glycine. Synthesis, hybridization and structural properties. New J. Chem. 23, 833-840

Henriksen, A., Smith, A. T., & Gajhede, M. (1999). The structures of the horseradish peroxidase C-ferulic acid complex and the ternary complex with cyanide suggest how peroxidases oxidize small phenolic substrates. J. Biol. Chem. 274, 35005-35011

Iversen, L. F., Kastrup, J. S., Bjorn, S. E., Wiberg, F. C., Larsen, I. K., Flodgaard, H. J., & Rasmussen, P. B. (1999). Structure and function of the N-linked glycans of HBP/CAP37/azurocidin: Crystal structure determination and biological characterization of nonglycosylated HBP. Prot. Sci. 8, 2019-2026

Lemcke, T., Christensen, I. T., & Jorgensen, F. S. (1999). Towards an understanding of drug resistance in malaria: Three-dimensional structure of Plasmodium falciparum dihydrofolate reductase by homology building. Bioorg. Med. Chem. 7, 1003-1011

Norrby, P. O. & Liljefors, T. (1999). Strong decrease of the benzene-ammonium ion interaction upon complexation with a carboxylate anion. J. Am. Chem. Soc. 121, 2303-2306

Pedersen, H., Brauner-Osborne, H., Ball, R. G., Frydenvang, K., Meier, E., Bogeso, K. P., & Krogsgaard-Larsen, P. (1999). Synthesis and muscarinic receptor pharmacology of a series of 4,5,6,7-tetrahydroisothiazolo[4,5-c]pyridine bioisosteres of arecoline. Bioorg. Med. Chem. 7, 795-809

Spangfort, M. D., Mirza, O., Svensson, L. A., Larsen, J. N., Gajhede, M., & Ipsen, H. (1999). Crystallization and preliminary X-ray analysis of birch-pollen allergen Bet v 1 in complex with a murine monoclonal IgG Fab ' fragment. Acta Cryst. D 55, 2035-2036

Spangfort, M. D., Mirza, O., Gajhede, M., Larsen, J. N., van Neerven, J. J. R., Ipsen, H., & Schou, C. (1999). IgE-binding epitopes of birch pollen allergen Bet v 1 revealed by X-ray. J. All. Clin. Immunol. 103, S122

Westh-Hansen, S. E., Witt, M. R., Dekermendjian, K., Liljefors, T., Rasmussen, P. B., & Nielsen, M. (1999). Arginine residue 120 of the human GABA(A) receptor alpha(1), subunit is essential for GABA binding and chloride ion current gating. Neuroreport 10, 2417-2421