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Bernd Kuhn - Publications

Affiliations: 
F. Hoffmann-La Roche 
Area:
Computational chemistry, medicinal chemistry
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25 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Lauber BS, Hardegger LA, Alam KA, Lund BA, Dumele O, Harder M, Kuhn B, Engh RA, Diederich F. Corrigendum: Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic. Chemistry (Weinheim An Der Bergstrasse, Germany). 26: 8664. PMID 32662107 DOI: 10.1002/chem.202002162  0.353
2018 Giroud M, Kuhn B, Saint-Auret S, Kuratli C, Martin RE, Schuler F, Diederich F, Kaiser M, Brun R, Schirmeister T, Haap W. 2H-1,2,3-Triazole-Based Dipeptidyl Nitriles: Potent, Selective, and Trypanocidal Rhodesain Inhibitors by Structure-Based Design. Journal of Medicinal Chemistry. PMID 29590751 DOI: 10.1021/Acs.Jmedchem.7B01870  0.355
2018 Giroud M, Dietzel U, Anselm L, Banner D, Kuglstatter A, Benz J, Blanc JB, Gaufreteau D, Liu H, Lin X, Stich A, Kuhn B, Schuler F, Kaiser M, Brun R, et al. Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. Journal of Medicinal Chemistry. PMID 29590750 DOI: 10.1021/Acs.Jmedchem.7B01869  0.353
2017 Riwar LJ, Trapp N, Kuhn B, Diederich F. Substituent Effects in Parallel-Displaced π-π Stacking Interactions: Distance Matters. Angewandte Chemie (International Ed. in English). PMID 28493621 DOI: 10.1002/Anie.201703744  0.399
2017 Kuhn B, Tichý M, Wang L, Robinson S, Martin RE, Kuglstatter A, Benz J, Giroud M, Schirmeister T, Abel R, Diederich F, Hert J. Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors. Journal of Medicinal Chemistry. PMID 28287264 DOI: 10.1021/Acs.Jmedchem.6B01881  0.429
2017 Riwar L, Trapp N, Kuhn B, Diederich F. Substituenteneffekte auf Stapelwechselwirkungen parallel verschobener π-Systeme: der Abstand ist entscheidend Angewandte Chemie. 129: 11405-11410. DOI: 10.1002/Ange.201703744  0.314
2016 Giroud M, Ivkovic J, Martignoni M, Fleuti M, Trapp N, Haap W, Kuglstatter A, Benz J, Kuhn B, Schirmeister T, Diederich F. Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: Amide···Heteroarene π-Stacking Interactions and Chalcogen Bonding in the S3 Pocket. Chemmedchem. PMID 27992115 DOI: 10.1002/Cmdc.201600563  0.423
2016 Giroud M, Harder M, Kuhn B, Haap W, Trapp N, Schweizer WB, Schirmeister T, Diederich F. Fluorine Scan of Inhibitors of the Cysteine Protease Human Cathepsin L: Dipolar and Quadrupolar Effects in the π-Stacking of Fluorinated Phenyl Rings on Peptide Amide Bonds. Chemmedchem. PMID 27095165 DOI: 10.1002/Cmdc.201600132  0.448
2015 Lauber BS, Hardegger LA, Asraful AK, Lund BA, Dumele O, Harder M, Kuhn B, Engh RA, Diederich F. Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26578105 DOI: 10.1002/Chem.201503552  0.426
2015 Harder M, Carnero Corrales MA, Trapp N, Kuhn B, Diederich F. Rebek imide platforms as model systems for the investigation of weak intermolecular interactions. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 8455-63. PMID 25944543 DOI: 10.1002/Chem.201500462  0.407
2013 Harder M, Kuhn B, Diederich F. Efficient stacking on protein amide fragments. Chemmedchem. 8: 397-404. PMID 23355480 DOI: 10.1002/Cmdc.201200512  0.487
2013 Harder M, Kuhn B, Diederich F. Cover Picture: Efficient Stacking on Protein Amide Fragments (ChemMedChem 3/2013) Chemmedchem. 8: 345-345. DOI: 10.1002/Cmdc.201390005  0.376
2011 Hardegger LA, Kuhn B, Spinnler B, Anselm L, Ecabert R, Stihle M, Gsell B, Thoma R, Diez J, Benz J, Plancher JM, Hartmann G, Isshiki Y, Morikami K, Shimma N, et al. Halogen bonding at the active sites of human cathepsin L and MEK1 kinase: efficient interactions in different environments. Chemmedchem. 6: 2048-54. PMID 21898833 DOI: 10.1002/Cmdc.201100353  0.432
2011 Hardegger LA, Kuhn B, Spinnler B, Anselm L, Ecabert R, Stihle M, Gsell B, Thoma R, Diez J, Benz J, Plancher JM, Hartmann G, Banner DW, Haap W, Diederich F. Systematic investigation of halogen bonding in protein-ligand interactions. Angewandte Chemie (International Ed. in English). 50: 314-8. PMID 21184410 DOI: 10.1002/Anie.201006781  0.455
2005 Kuhn B, Gerber P, Schulz-Gasch T, Stahl M. Validation and use of the MM-PBSA approach for drug discovery. Journal of Medicinal Chemistry. 48: 4040-8. PMID 15943477 DOI: 10.1021/jm049081q  0.322
2004 Kuhn B, Kollman PA, Stahl M. Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations. Journal of Computational Chemistry. 25: 1865-72. PMID 15376253 DOI: 10.1002/Jcc.20111  0.535
2002 Dixon RW, Radmer RJ, Kuhn B, Kollman PA, Yang J, Raposo C, Wilcox CS, Klumb LA, Stayton PS, Behnke C, Le Trong I, Stenkamp R. Theoretical and experimental studies of biotin analogues that bind almost as tightly to streptavidin as biotin. The Journal of Organic Chemistry. 67: 1827-37. PMID 11895399 DOI: 10.1021/Jo991846S  0.502
2001 Kuhn B, Jacobsen W, Christians U, Benet LZ, Kollman PA. Metabolism of sirolimus and its derivative everolimus by cytochrome P450 3A4: insights from docking, molecular dynamics, and quantum chemical calculations. Journal of Medicinal Chemistry. 44: 2027-34. PMID 11384247 DOI: 10.1021/Jm010079Y  0.444
2001 Kollman PA, Kuhn B, Donini O, Perakyla M, Stanton R, Bakowies D. Elucidating the nature of enzyme catalysis utilizing a new twist on an old methodology: quantum mechanical-free energy calculations on chemical reactions in enzymes and in aqueous solution. Accounts of Chemical Research. 34: 72-9. PMID 11170358 DOI: 10.1021/Ar000032R  0.451
2000 Kollman PA, Massova I, Reyes C, Kuhn B, Huo S, Chong L, Lee M, Lee T, Duan Y, Wang W, Donini O, Cieplak P, Srinivasan J, Case DA, Cheatham TE. Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models. Accounts of Chemical Research. 33: 889-97. PMID 11123888 DOI: 10.1021/Ar000033J  0.634
2000 Kuhn B, Kollman PA. Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models. Journal of Medicinal Chemistry. 43: 3786-91. PMID 11020294 DOI: 10.1021/Jm000241H  0.53
2000 Kuhn B, Rizzo TR. State-to-state studies of intramolecular energy transfer in highly excited HOOH(D): Dependencies on vibrational and rotational excitation Journal of Chemical Physics. 112: 7461-7474. DOI: 10.1063/1.481380  0.494
2000 Lee TS, Massova I, Kuhn B, Kollman PA. QM and WM-FE simulations on reactions of relevance to enzyme catalysis: Trypsin, catechol O-methyltransferase, β-lactamase and pseudouridine synthase Journal of the Chemical Society. Perkin Transactions 2. 409-415. DOI: 10.1039/A907793F  0.406
1999 Kuhn B, Rizzo TR, Luckhaus D, Quack M, Suhm MA. A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide Journal of Chemical Physics. 111: 2565-2587. DOI: 10.1063/1.479534  0.592
1997 Kuhn B, Boyarkin OV, Rizzo TR. State-to-state studies of intramolecular dynamics and unimolecular reactions Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 101: 339-345. DOI: 10.1002/BBPC.19971010305  0.443
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