| Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models PA Kollman, I Massova, C Reyes, B Kuhn, S Huo, L Chong, M Lee, T Lee, ... Accounts of chemical research 33 (12), 889-897, 2000 | 5186 | 2000 |
| Fluorine in medicinal chemistry HJ Böhm, D Banner, S Bendels, M Kansy, B Kuhn, K Müller, ... ChemBioChem 5 (5), 637-643, 2004 | 1862 | 2004 |
| A medicinal chemist’s guide to molecular interactions C Bissantz, B Kuhn, M Stahl Journal of medicinal chemistry 53 (14), 5061-5084, 2010 | 1788 | 2010 |
| 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 … B Kuhn, PA Kollman Journal of medicinal chemistry 43 (20), 3786-3791, 2000 | 618 | 2000 |
| Intramolecular hydrogen bonding in medicinal chemistry B Kuhn, P Mohr, M Stahl Journal of medicinal chemistry 53 (6), 2601-2611, 2010 | 602 | 2010 |
| Validation and use of the MM-PBSA approach for drug discovery B Kuhn, P Gerber, T Schulz-Gasch, M Stahl Journal of medicinal chemistry 48 (12), 4040-4048, 2005 | 519 | 2005 |
| Systematic investigation of halogen bonding in protein–ligand interactions LA Hardegger, B Kuhn, B Spinnler, L Anselm, R Ecabert, M Stihle, B Gsell, ... Angewandte Chemie International Edition 50 (1), 314-318, 2011 | 503 | 2011 |
| Small molecule conformational preferences derived from crystal structure data. A medicinal chemistry focused analysis KA Brameld, B Kuhn, DC Reuter, M Stahl Journal of chemical information and modeling 48 (1), 1-24, 2008 | 397 | 2008 |
| Lactonization is the critical first step in the disposition of the 3-hydroxy-3-methylglutaryl-CoA reductase inhibitor atorvastatin W Jacobsen, B Kuhn, A Soldner, G Kirchner, KF Sewing, PA Kollman, ... Drug Metabolism and Disposition 28 (11), 1369-1378, 2000 | 303 | 2000 |
| Fluorination patterning: a study of structural motifs that impact physicochemical properties of relevance to drug discovery QA Huchet, B Kuhn, B Wagner, NA Kratochwil, H Fischer, M Kansy, ... Journal of medicinal chemistry 58 (22), 9041-9060, 2015 | 226 | 2015 |
| A novel partial agonist of peroxisome proliferator-activated receptor-γ (PPARγ) recruits PPARγ-coactivator-1α, prevents triglyceride accumulation, and potentiates insulin … E Burgermeister, A Schnoebelen, A Flament, J Benz, M Stihle, B Gsell, ... Molecular Endocrinology 20 (4), 809-830, 2006 | 215 | 2006 |
| A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide B Kuhn, TR Rizzo, D Luckhaus, M Quack, MA Suhm The Journal of chemical physics 111 (6), 2565-2587, 1999 | 208 | 1999 |
| D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies Z Gaieb, S Liu, S Gathiaka, M Chiu, H Yang, C Shao, VA Feher, ... Journal of computer-aided molecular design 32, 1-20, 2018 | 202 | 2018 |
| A ligand that is predicted to bind better to avidin than biotin: insights from computational fluorine scanning B Kuhn, PA Kollman Journal of the American Chemical Society 122 (16), 3909-3916, 2000 | 155 | 2000 |
| Aleglitazar, a new, potent, and balanced dual PPARα/γ agonist for the treatment of type II diabetes A Bénardeau, J Benz, A Binggeli, D Blum, M Boehringer, U Grether, ... Bioorganic & Medicinal Chemistry Letters 19 (9), 2468-2473, 2009 | 152 | 2009 |
| 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 … PA Kollman, B Kuhn, O Donini, M Perakyla, R Stanton, D Bakowies Accounts of Chemical Research 34 (1), 72-79, 2001 | 149 | 2001 |
| Halogen bonding at the active sites of human cathepsin L and MEK1 kinase: efficient interactions in different environments LA Hardegger, B Kuhn, B Spinnler, L Anselm, R Ecabert, M Stihle, B Gsell, ... ChemMedChem 6 (11), 2048-2054, 2011 | 146 | 2011 |
| Prospective evaluation of free energy calculations for the prioritization of cathepsin L inhibitors B Kuhn, M Tichy, L Wang, S Robinson, RE Martin, A Kuglstatter, J Benz, ... Journal of medicinal chemistry 60 (6), 2485-2497, 2017 | 143 | 2017 |
| On the polarity of partially fluorinated methyl groups QA Huchet, B Kuhn, B Wagner, H Fischer, M Kansy, D Zimmerli, ... Journal of Fluorine Chemistry 152, 119-128, 2013 | 131 | 2013 |
| A real-world perspective on molecular design: Miniperspective B Kuhn, W Guba, J Hert, D Banner, C Bissantz, S Ceccarelli, W Haap, ... Journal of medicinal chemistry 59 (9), 4087-4102, 2016 | 128 | 2016 |
