Denis Bucher
Denis Bucher
LifeMine Therapeutics, Switzerland
Vahvistettu sähköpostiosoite verkkotunnuksessa - Kotisivu
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
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
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
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
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
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
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
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
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
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
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
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
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
Molecular simulations of ion channels: a quantum chemist’s perspective
D Bucher, U Rothlisberger
Journal of General Physiology 135 (6), 549-554, 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
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
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
Orientational relaxation of water trapped inside C60 fullerenes
D Bucher
Chemical Physics Letters 534, 38-42, 2012
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
Developing Improved Charge Sets for the Modeling of the KcsA K+ Channel Using QM/MM Electrostatic Potentials
D Bucher, L Guidoni, P Maurer, U Rothlisberger
Journal of chemical theory and computation 5 (8), 2173-2179, 2009
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Artikkelit 1–20