| The GROMOS software for biomolecular simulation: GROMOS05 M Christen, PH Hünenberger, D Bakowies, R Baron, R Bürgi, DP Geerke, ... Journal of computational chemistry 26 (16), 1719-1751, 2005 | 791 | 2005 |
| Biomolecular modeling: goals, problems, perspectives WF Van Gunsteren, D Bakowies, R Baron, I Chandrasekhar, M Christen, ... Angewandte Chemie International Edition 45 (25), 4064-4092, 2006 | 738 | 2006 |
| An improved relaxed complex scheme for receptor flexibility in computer-aided drug design RE Amaro, R Baron, JA McCammon Journal of computer-aided molecular design 22, 693-705, 2008 | 385 | 2008 |
| BCR-ABL1 compound mutations combining key kinase domain positions confer clinical resistance to ponatinib in Ph chromosome-positive leukemia MS Zabriskie, CA Eide, SK Tantravahi, NA Vellore, J Estrada, FE Nicolini, ... Cancer cell 26 (3), 428-442, 2014 | 343 | 2014 |
| Water in cavity− ligand recognition R Baron, P Setny, JA McCammon Journal of the American Chemical Society 132 (34), 12091-12097, 2010 | 308 | 2010 |
| How can hydrophobic association be enthalpy driven? P Setny, R Baron, JA McCammon Journal of Chemical Theory and Computation 6 (9), 2866-2871, 2010 | 258 | 2010 |
| Molecular recognition and ligand association R Baron, JA McCammon Annual review of physical chemistry 64, 151-175, 2013 | 222 | 2013 |
| Multiple pathways guide oxygen diffusion into flavoenzyme active sites R Baron, C Riley, P Chenprakhon, K Thotsaporn, RT Winter, A Alfieri, ... Proceedings of the National Academy of Sciences 106 (26), 10603-10608, 2009 | 197 | 2009 |
| Comparison of thermodynamic properties of coarse‐grained and atomic‐level simulation models R Baron, D Trzesniak, AH de Vries, A Elsener, SJ Marrink, ... ChemPhysChem 8 (3), 452-461, 2007 | 160 | 2007 |
| Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling L Perić-Hassler, HS Hansen, R Baron, PH Hünenberger Carbohydrate research 345 (12), 1781-1801, 2010 | 143 | 2010 |
| Combined STAT3 and BCR-ABL1 inhibition induces synthetic lethality in therapy-resistant chronic myeloid leukemia AM Eiring, BDG Page, IL Kraft, CC Mason, NA Vellore, D Resetca, ... Leukemia 29 (3), 586-597, 2015 | 142 | 2015 |
| Coarse-graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to monatomic anisotropic water models using relative entropy minimization J Lu, Y Qiu, R Baron, V Molinero Journal of Chemical Theory and Computation 10 (9), 4104-4120, 2014 | 132 | 2014 |
| Novel druggable hot spots in avian influenza neuraminidase H5N1 revealed by computational solvent mapping of a reduced and representative receptor ensemble MR Landon, RE Amaro, R Baron, CH Ngan, D Ozonoff, ... Chemical biology & drug design 71 (2), 106-116, 2008 | 124 | 2008 |
| Configurational entropy elucidates the role of salt‐bridge networks in protein thermostability JH Missimer, MO Steinmetz, R Baron, FK Winkler, RA Kammerer, X Daura, ... Protein science 16 (7), 1349-1359, 2007 | 122 | 2007 |
| Conformational and dynamical properties of disaccharides in water: a molecular dynamics study CS Pereira, D Kony, R Baron, M Müller, WF van Gunsteren, ... Biophysical journal 90 (12), 4337-4344, 2006 | 120 | 2006 |
| On using a too large integration time step in molecular dynamics simulations of coarse-grained molecular models M Winger, D Trzesniak, R Baron, WF van Gunsteren Physical Chemistry Chemical Physics 11 (12), 1934-1941, 2009 | 116 | 2009 |
| Molecular mimicry and ligand recognition in binding and catalysis by the histone demethylase LSD1-CoREST complex R Baron, C Binda, M Tortorici, JA McCammon, A Mattevi Structure 19 (2), 212-220, 2011 | 114 | 2011 |
| Predictive power of molecular dynamics receptor structures in virtual screening SE Nichols, R Baron, A Ivetac, JA McCammon Journal of chemical information and modeling 51 (6), 1439-1446, 2011 | 107 | 2011 |
| Solvent fluctuations in hydrophobic cavity–ligand binding kinetics P Setny, R Baron, P Michael Kekenes-Huskey, JA McCammon, ... Proceedings of the National Academy of Sciences 110 (4), 1197-1202, 2013 | 105 | 2013 |
| Independent-trajectories thermodynamic-integration free-energy changes for biomolecular systems: determinants of H5N1 avian influenza virus neuraminidase inhibition by peramivir M Lawrenz, R Baron, JA McCammon Journal of chemical theory and computation 5 (4), 1106-1116, 2009 | 104 | 2009 |
Andrea MatteviProfessor of Molecular Biology, Department of Biology and Biotechnology, University of Pavia.Verified email at unipv.it
