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Riccardo Baron
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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
8062005
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
7482006
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
3882008
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
3492014
Water in cavity− ligand recognition
R Baron, P Setny, JA McCammon
Journal of the American Chemical Society 132 (34), 12091-12097, 2010
3132010
How can hydrophobic association be enthalpy driven?
P Setny, R Baron, JA McCammon
Journal of Chemical Theory and Computation 6 (9), 2866-2871, 2010
2572010
Molecular recognition and ligand association
R Baron, JA McCammon
Annual review of physical chemistry 64 (1), 151-175, 2013
2252013
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
2012009
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
1602007
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
1442015
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
1442010
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
1352014
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
1252008
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
1232007
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
1202006
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
1172011
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
1162009
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
1062011
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
1052013
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
1042009
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Articles 1–20