Flemming Steen Jørgensen

Flemming Steen Jørgensen

Professor


  1. Published

    peri-Interaction, ortho-interaction, and barriers to internal rotation. A dynamic nuclear magnetic resonance and molecular mechanics investigation of 1,2-dineopentylbenzene and 1,8-dineopentylnaphthalene

    Anderson, J. E., Barkel, D. J. & Jørgensen, Flemming Steen, 1 Feb 1988, In : Journal of the Chemical Society. Perkin Transactions 2 (2001). 2, p. 199-202 4 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  2. Published

    hERG classification model based on a combination of support vector machine method and GRIND descriptors

    Li, Q., Jørgensen, Flemming Steen, Oprea, T., Brunak, Søren & Taboureau, Olivier Thierry, 2012, In : Molecular Pharmaceutics. 5, 1, p. 117-127 11 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  3. Published

    cis-disulfides protelectron spectrum of a 6,7-dithiabicyclo[3.2.1]octane

    Jørgensen, Flemming Steen & McCabe, P. H., 1983, In : Tetrahedron Letters. 24, 3, p. 319-322

    Research output: Contribution to journalJournal articleResearchpeer-review

  4. Published

    X-ray Photoelectron Spectroscopic Study of the Enol-Enethiol Tautomerism of Thioacetylacetone and Related β-Thioxoketones

    Jørgensen, Flemming Steen, Brown, R. S., Carlsen, L. & Duus, F., 1 Jan 1982, In : Journal of the American Chemical Society. 104, 22, p. 5922-5926 5 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  5. Published

    Virtual screening and prediction of site of metabolism for cytochrome P450 1A2 ligands

    Poongavanam, V., Hritz, J., Taboureau, O., Olsen, L., Jørgensen, Flemming Steen, Vermeulen, N. P. E. & Oostenbrink, C., 2009, In : Journal of Chemical Information and Modeling. 49, 1, p. 43-52

    Research output: Contribution to journalJournal articleResearchpeer-review

  6. Published

    Use of density functional theory in drug metabolism studies

    Rydberg, P., Jørgensen, Flemming Steen & Olsen, L., Feb 2014, In : Expert Opinion on Drug Metabolism & Toxicology. 10, 2, p. 215-27 13 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  7. Published

    Update on protein structure prediction: Results of the 1995 IRBM workshop

    Hubbard, T., Tramontano, A., Barton, G., Jones, D., Sippl, M., Valencia, A., Lesk, A., Moult, J., Rost, B., Sander, C., Schneider, R., Lahm, A., Leplae, R., Buta, C., Eisenstein, M., Fjellstrom, O., Floeckner, H., Grossmann, J., Hansen, J., Citterich, M., Jørgensen, Flemming Steen, MarchlerBauer, A., Osuna, J., Park, J., Reinhardt, A., dePouplana, L., RojoDominguez, A., Saudek, V., Sinclair, J., Sturrock, S., Venclovas, C. & Vinals, C., 1996, In : Folding and Design. 1, 3, p. R55-R63

    Research output: Contribution to journalJournal articleResearchpeer-review

  8. Published

    Towards an understanding of drug resistance in malaria: three-dimensional structure of Plasmodium falciparum dihydrofolate reductase by homology building

    Lemcke, T., Christensen, I. T. & Jørgensen, Flemming Steen, 1999, In : Bioorganic & Medicinal Chemistry. 7, 6, p. 1003-11 9 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  9. Published

    Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid esters

    Byberg, J. R., Jørgensen, Flemming Steen & Klemmensen, P. D., 1987, In : Journal of Computer - Aided Molecular Design. 1, 3, p. 181-95 15 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  10. Published

    Three-dimensional structures of human phospholipase A2 from pancreas and synovial fluid by model building

    Christensen, I. T., Jørgensen, Flemming Steen, Svensson, L. A. & Högberg, T., 1993, In : Drug Design and Discovery. 10, 2, p. 101-13 13 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  11. Published

    The low binding affinity of D-serine at the ionotropic glutamate receptor GluD2 can be attributed to the hinge region

    Tapken, D., Steffensen, T. B., Leth, R., Kristensen, L. B., Gerbola, A., Gajhede, Michael, Jørgensen, Flemming Steen, Olsen, L. & Kastrup, Jette Sandholm Jensen, 7 Apr 2017, In : Scientific Reports. 7, 12 p., 46145.

    Research output: Contribution to journalJournal articleResearchpeer-review

  12. Published

    The anti-epileptic drug lamotrigine inhibits the CYP17A1 lyase reaction in vitro

    Munkboel, C. H., Christensen, L. R., Islin, J., Bonomo, S., Olsen, L., Jørgensen, Flemming Steen & Styrishave, Bjarne, Oct 2018, In : Biology of Reproduction. 99, 4, p. 888-897

    Research output: Contribution to journalJournal articleResearchpeer-review

  13. Published

    The Electronic Structure of β-Thioxoketones. A Photoelectron Spectroscopic Study of the Enol-Enethiol Tautomerism of Thioacetylacetone and Related Compounds

    Jørgensen, Flemming Steen, Carlsen, L. & Duus, F., 1 Jan 1981, In : Journal of the American Chemical Society. 103, 6, p. 1350-1353 4 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  14. Published

    Synthesis and antiangiogenic activity of N-alkylated levamisole derivatives

    Hansen, A. N., Bendiksen, C. D., Sylvest, L., Friis, T., Stærk, Dan, Jørgensen, Flemming Steen, Olsen, Christian Adam & Houen, G., 2012, In : P L o S One. 7, 9, 10 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  15. Published

    Sulfur-Bridged pen-Naphthalenes: Synthesis, Conformational Analysis, and Photoelectron Spectroscopy of the Mono-, Di-, and Trisulfides of 1,8-Dimethylnaphthalene

    Guttenberger, H. G., Bestmann, H. J., Dickert, F. L., Jørgensen, Flemming Steen & Snyder, J. P., 1 Jan 1981, In : Journal of the American Chemical Society. 103, 1, p. 159-168 10 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  16. Published

    Substrate-enzyme interactions and catalytic mechanism in phospholipase C: a molecular modeling study using the GRID program

    Byberg, J. R., Jørgensen, Flemming Steen, Hansen, S. & Hough, E., 1992, In : Proteins: Structure, Function, and Bioinformatics. 12, 4, p. 331-8 8 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  17. Published

    Substrate binding and catalytic mechanism in phospholipase C from Bacillus cereus. a molecular mechanics and molecular dynamics study

    da Graça Thrige, D., Buur, J. R. & Jørgensen, Flemming Steen, 1997, In : Biopolymers. 42, 3, p. 319-36 18 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  18. Published

    Study on the binding of Thioflavin T to ß-sheet-rich and non-ß-sheet cavities

    Jensen, M. G., Olsen, L., van de Weert, Marco, Flink, J. M., Frøkjær, Sven & Jørgensen, Flemming Steen, 2007, In : Journal of Structural Biology. 158, 3, p. 358-369

    Research output: Contribution to journalJournal articleResearchpeer-review

  19. Published

    Structure-based optimisation of non-steroidal cytochrome P450 17A1 inhibitors

    Larsen, M., Hansen, C. H., Rasmussen, T. B., Styrishave, Bjarne, Olsen, L. & Jørgensen, Flemming Steen, 28 Feb 2017, In : Chemical Communications. 53, 3118, 4 p., 3118.

    Research output: Contribution to journalJournal articleResearchpeer-review

  20. Published

    Structural differences of matrix metalloproteinases. Homology modeling and energy minimization of enzyme-substrate complexes

    Terp, G. E., Christensen, I. T. & Jørgensen, Flemming Steen, 2000, In : Journal of Biomolecular Structure & Dynamics. 17, 6, p. 933-46 14 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  21. Published

    Structural differences of matrix metalloproteinases with potential implications for inhibitor selectivity examined by the GRID/CPCA approach

    Terp, G. E., Cruciani, G., Christensen, I. T. & Jørgensen, Flemming Steen, 2002, In : Journal of Medicinal Chemistry. 45, 13, p. 2675-84 10 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  22. Published

    Structural and stereochemical requirements for interactions with subtypes of central excitatory amino acid receptors

    Brehm, L., Christensen, I. T., Nielsen, Birgitte, Reinhardt, A., Ebert, B., Madsen, Ulf, Jørgensen, Flemming Steen, Hansen, J. J. & Krogsgaard-Larsen, Povl, 1990, Frontiers in Drug Research; Alfred Benzon Symposium 28. Jensen, B., Jørgensen, F. S. & Kofod, H. (eds.). Copenhagen: Munksgaard , p. 92-105 14 p.

    Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

  23. Published

    Structural analysis of Cytochrome P450 BM3 mutant M11 in complex with dithiothreitol

    Frydenvang, Karla Andrea, Verkade-Vreeker, M. C. A., Dohmen, F., Commandeur, J. N. M., Rafiq, Maria, Mirza, Osman Asghar, Jørgensen, Flemming Steen & Geerke, D. P., 2019, In : PLoS ONE. 14, 5, 15 p., e0217292.

    Research output: Contribution to journalJournal articleResearchpeer-review

  24. Published

    Structural analysis of CYP2C9 and CYP2C5 and an evaluation of commonly used molecular modeling techniques

    Afzelius, L., Raubacher, F., Karlén, A., Jørgensen, Flemming Steen, Andersson, T. B., Masimirembwa, C. M. & Zamora, I., 2004, In : Drug Metabolism and Disposition. 32, 11, p. 1218-29 12 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  25. Published

    Solvent diversity in polymorph screening

    Allesø, M., van der Berg, Franciscus Winfried J, Cornett, Claus, Jørgensen, Flemming Steen, Halling-Sørensen, B., Lopez de Diego, H., Hovgaard, L., Aaltonen, J. & Rantanen, Jukka, 2008, In : Journal of Pharmaceutical Sciences. 97, 6, p. 2145-2159

    Research output: Contribution to journalJournal articleResearchpeer-review

  26. Published

    Small angle X-ray scattering study of calreticulin reveals conformational plasticity

    Toft, K. N., Larsen, N., Jørgensen, Flemming Steen, Højrup, P., Houen, G. & Vestergaard, Bente, 2008, In : BBA General Subjects. 1784, 9, p. 1265-1270

    Research output: Contribution to journalJournal articleResearchpeer-review

  27. Published

    Setting the anomeric effect against steric effects in simple acyclic acetals. Non-anomeric non-classical conformations. An n.m.r. and molecular mechanics investigation

    Anderson, J. E., Heki, K., Hirota, M. & Jørgensen, Flemming Steen, 1987, In : Chemical communications (Cambridge, England). 1987, p. 554-555 2 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  28. Published

    Search for a trans-Disulfide: Structural Analysis of Di-tert-adamantyl Disulfide by Photoelectron Spectroscopy, Derivation of σI (t-Ad), and Molecular Mechanics Calculations for Related Bulky Disulfides

    Jørgensen, Flemming Steen & Snyder, J. P., 1 Jan 1980, In : Journal of Organic Chemistry. 45, 6, p. 1015-1020 6 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  29. Published

    Salt-bridge Swapping in the EXXERFXYY Motif of Proton Coupled Oligopeptide Transporters

    Aduri, N. G., Prabhala, B. K., Ernst, H. A., Jørgensen, Flemming Steen, Olsen, L. & Mirza, Osman Asghar, 2015, In : The Journal of Biological Chemistry. 290, 50, p. 29931-29940 10 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  30. Published

    SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server

    Olsen, L., Montefiori, M., Tran, K. P. & Jørgensen, Flemming Steen, 1 Sep 2019, In : Bioinformatics (Oxford, England). 35, 17, p. 3174-3175 2 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  31. Published

    Risiko for hjerteflimmer afsløres med computermodel

    Taboureau, O., Brunak, S. & Jørgensen, Flemming Steen, 2008, In : Lægemiddelforskning. p. 31-33

    Research output: Contribution to journalJournal articleCommunication

  32. Published

    Ring inversion of CH2-X-CH2-bridged peri-naphthalenes. A dynamic n.m.r. study

    Anderson, J. E., Jørgensen, Flemming Steen & Thomsen, T., 1 Jan 1982, In : Journal of the Chemical Society, Chemical Communications. 6, p. 333-334 2 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  33. Published

    Relationship between structure, conformational flexibility, and biological activity of agonists and antagonists at the N-methyl-D-aspartic acid subtype of excitatory amino acid receptors

    Madsen, Ulf, Brehm, L., Schaumburg, K., Jørgensen, Flemming Steen & Krogsgaard-Larsen, Povl, 1990, In : Journal of Medicinal Chemistry. 33, 1, p. 374-80 7 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  34. Published

    QSAR models for the human H+/peptide symporter, hPEPT1: Affinity prediction using alignment-independent descriptors

    Larsen, S. B., Jørgensen, Flemming Steen & Olsen, L., 2008, In : Journal of Chemical Information and Modeling. 48, 1, p. 233-241

    Research output: Contribution to journalJournal articleResearchpeer-review

  35. Published

    Promising Tools in Prostate Cancer Research: Selective Non-Steroidal Cytochrome P450 17A1 Inhibitors

    Bonomo, S., Hansen, C. H., Petrunak, E. M., Scott, E. E., Styrishave, Bjarne, Jørgensen, Flemming Steen & Olsen, L., 12 Jul 2016, In : Scientific Reports. 6, 11 p., 29468.

    Research output: Contribution to journalJournal articleResearchpeer-review

  36. Published

    Primary structure and conformational analysis of peptide methionine-tyrosine, a peptide related to neuropeptide Y and peptide YY isolated from lamprey intestine

    Conlon, J. M., Bjørnholm, B., Jørgensen, Flemming Steen, Youson, J. H. & Schwartz, T. W., 1991, In : European Journal of Biochemistry. 199, 2, p. 293-8 6 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  37. Published

    Prediction of pH-dependent aqueous solubility of druglike molecules

    Hansen, N. T., Kouskoumvekaki, I., Jørgensen, Flemming Steen, Brunak, Søren & Jónsdóttir, S. O., 2012, In : Journal of Chemical Information and Modeling. 46, 6, p. 2601-2609 9 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  38. Published

    Prediction of cytochrome P450 mediated metabolism

    Olsen, L., Oostenbrink, C. & Jørgensen, Flemming Steen, 6 May 2015, In : Advanced Drug Delivery Reviews. 86, p. 61-71 11 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  39. Published

    Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates

    Jónsdóttir, S. O., Jørgensen, Flemming Steen & Brunak, Søren, 2005, In : Bioinformatics. 21, 10, p. 2145-60 16 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  40. Published

    Polyethers. Structural analysis of the 1,4,5,8-tetraoxadecalins and 2,2'-bis(1,3-dioxolane) by photoelectron spectroscopy, molecular mechanics and molecular orbital calculations

    Jørgensen, Flemming Steen, Nørskov-Lauritsen, L., Jensen, R. B. & Sshroll, G., 1 Jan 1981, In : Tetrahedron. 37, 21, p. 3671-3679 9 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  41. Published

    Photoelectron spectra of some decahydrotrimethanoanthracenes: Observation of large π orbital interactions through six bonds and an apparent violation of the trans rule

    Jørgensen, Flemming Steen, Paddon-Row, M. N. & Patney, H. K., 1 Jan 1983, In : Journal of the Chemical Society, Chemical Communications. 10, p. 573-575 3 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  42. Published

    On the presence of extremely short H...H non-bonded distances, and orbital interactions through eight s bonds or through two methylene groups in tetramethanonaphthacenes.

    Jørgensen, Flemming Steen & Paddon-Row, M. N., 1983, In : Tetrahedron Letters. 24, 48, p. 5415 - 5418

    Research output: Contribution to journalJournal articleResearchpeer-review

  43. Published

    On the molecular and electronic features of syn- and anti-sequinorbornene

    Jørgensen, Flemming Steen, 1983, In : Tetrahedron Letters. 24, 47, p. 5289 - 5292

    Research output: Contribution to journalJournal articleResearchpeer-review

  44. Published

    New leads of metallo-beta-lactamase inhibitors from structure-based pharmacophore design

    Olsen, L., Jost, S., Adolph, H., Pettersson, I., Hemmingsen, Lars Bo Stegeager & Jørgensen, Flemming Steen, 2006, In : Bioorganic & Medicinal Chemistry. 14, 8, p. 2627-2635 9 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  45. Published

    Mutational mapping and modeling of the binding site for (S)-citalopram in the human serotonin transporter

    Andersen, J., Olsen, L., Hansen, K. B., Taboureau, O., Jørgensen, Flemming Steen, Jørgensen, A. M., Bang-Andersen, B., Egebjerg, J., Strømgaard, Kristian & Kristensen, Anders Skov, 2010, In : Journal of Biological Chemistry. 285, 3, p. 2051-2063

    Research output: Contribution to journalJournal articleResearchpeer-review

  46. Published

    Molecular modelling of GABA uptake inhibitors

    Jørgensen, Flemming Steen & Thøgersen, H., 1 Jan 1987, In : Nordic Journal of Psychiatry. 41, 6, p. 483-486 4 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  47. Published

    Molecular mechanics calculations of proteins. Comparison of different energy minimization strategies

    Christensen, I. T. & Jørgensen, Flemming Steen, 1997, In : Journal of Biomolecular Structure & Dynamics. 15, 3, p. 473-88 16 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  48. Published

    Molecular Dynamics Simulations Reveal the Proton:Peptide Coupling Mechanism in the Bacterial Proton-Coupled Oligopeptide Transporter YbgH

    Aduri, N. G., Montefiori, M., Khalil, R., Gajhede, Michael, Jørgensen, Flemming Steen & Mirza, Osman Asghar, 31 Jan 2019, In : ACS Omega. 4, 1, p. 2040-2046 7 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  49. Published

    Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions

    Bonomo, S., Jørgensen, Flemming Steen & Olsen, L., 22 May 2017, In : Journal of Chemical Information and Modeling. 57, 5, p. 1123-1133 11 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

  50. Published

    Isolation of a library of aromadendranes from Landolphia dulcis and its characterization using the VolSurf approach

    Stærk, Dan, Skole, B., Jørgensen, Flemming Steen, Budnik, B. A., Ekpe, P. & Jaroszewski, J. W., 2004, In : Journal of Natural Products. 67, 5, p. 799-805 7 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

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