| Improved reweighting of accelerated molecular dynamics simulations for free energy calculation Y Miao, W Sinko, L Pierce, D Bucher, RC Walker, JA McCammon Journal of chemical theory and computation 10 (7), 2677-2689, 2014 | 418 | 2014 |
| On the use of accelerated molecular dynamics to enhance configurational sampling in ab initio simulations D Bucher, LCT Pierce, JA McCammon, PRL Markwick Journal of Chemical Theory and Computation 7 (4), 890-897, 2011 | 151 | 2011 |
| Dissociation of NaCl in water from ab initio molecular dynamics simulations J Timko, D Bucher, S Kuyucak The Journal of chemical physics 132 (11), 2010 | 142 | 2010 |
| Reaction mechanism of HIV-1 protease by hybrid Car-Parrinello/classical MD simulations S Piana, D Bucher, P Carloni, U Rothlisberger The Journal of Physical Chemistry B 108 (30), 11139-11149, 2004 | 139 | 2004 |
| Accessing a hidden conformation of the maltose binding protein using accelerated molecular dynamics D Bucher, BJ Grant, PR Markwick, JA McCammon PLoS computational biology 7 (4), e1002034, 2011 | 121 | 2011 |
| Induced fit or conformational selection? The role of the semi-closed state in the maltose binding protein D Bucher, BJ Grant, JA McCammon Biochemistry 50 (48), 10530-10539, 2011 | 113 | 2011 |
| Membranes serve as allosteric activators of phospholipase A2, enabling it to extract, bind, and hydrolyze phospholipid substrates VD Mouchlis, D Bucher, JA McCammon, EA Dennis Proceedings of the National Academy of Sciences 112 (6), E516-E525, 2015 | 111 | 2015 |
| Polarization effects and charge transfer in the KcsA potassium channel D Bucher, S Raugei, L Guidoni, M Dal Peraro, U Rothlisberger, P Carloni, ... Biophysical chemistry 124 (3), 292-301, 2006 | 103 | 2006 |
| Coordination numbers of K+ and Na+ ions inside the selectivity filter of the KcsA potassium channel: Insights from first principles molecular dynamics D Bucher, L Guidoni, P Carloni, U Rothlisberger Biophysical journal 98 (10), L47-L49, 2010 | 94 | 2010 |
| The Elusive 5′-Deoxyadenosyl Radical in Coenzyme-B12-Mediated Reactions D Bucher, GM Sandala, B Durbeej, L Radom, DM Smith Journal of the American Chemical Society 134 (3), 1591-1599, 2012 | 74 | 2012 |
| Shedding light on important waters for drug design: simulations versus grid-based methods D Bucher, P Stouten, N Triballeau Journal of Chemical Information and Modeling 58 (3), 692-699, 2018 | 54 | 2018 |
| Fluoroketone Inhibition of Ca2+-Independent Phospholipase A2 through Binding Pocket Association Defined by Hydrogen/Deuterium Exchange and Molecular … YH Hsu, D Bucher, J Cao, S Li, SW Yang, G Kokotos, VL Woods Jr, ... Journal of the American Chemical Society 135 (4), 1330-1337, 2013 | 54 | 2013 |
| Polarization of Water in the First Hydration Shell of K+ and Ca2+ Ions D Bucher, S Kuyucak The Journal of Physical Chemistry B 112 (35), 10786-10790, 2008 | 54 | 2008 |
| Molecular simulations of ion channels: a quantum chemist’s perspective D Bucher, U Rothlisberger Journal of General Physiology 135 (6), 549-554, 2010 | 47 | 2010 |
| Accelerated molecular dynamics simulations with the AMOEBA polarizable force field on graphics processing units S Lindert, D Bucher, P Eastman, V Pande, JA McCammon Journal of chemical theory and computation 9 (11), 4684-4691, 2013 | 45 | 2013 |
| Insertion of the Ca2+-Independent Phospholipase A2 into a Phospholipid Bilayer via Coarse-Grained and Atomistic Molecular Dynamics Simulations D Bucher, YH Hsu, VD Mouchlis, EA Dennis, JA McCammon PLoS computational biology 9 (7), e1003156, 2013 | 43 | 2013 |
| The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study D Bucher, L Guidoni, U Rothlisberger Biophysical journal 93 (7), 2315-2324, 2007 | 43 | 2007 |
| Orientational relaxation of water trapped inside C60 fullerenes D Bucher Chemical Physics Letters 534, 38-42, 2012 | 38 | 2012 |
| Cryo-EM structures of a LptDE transporter in complex with Pro-macrobodies offer insight into lipopolysaccharide translocation M Botte, D Ni, S Schenck, I Zimmermann, M Chami, N Bocquet, P Egloff, ... Nature communications 13 (1), 1826, 2022 | 29 | 2022 |
| On the Importance of Ribose Orientation in the Substrate Activation of the Coenzyme B12‐Dependent Mutases B Durbeej, GM Sandala, D Bucher, DM Smith, L Radom Chemistry–A European Journal 15 (34), 8578-8585, 2009 | 29 | 2009 |
Prof. J. Andrew McCammonUniversity of California, San DiegoE-mail confirmado em ucsd.edu
