David LeBard
David LeBard
Senior Scientific Software Developer, OpenEye Scientific Software Inc.
Email verificata su eyesopen.com - Home page
Citata da
Citata da
Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units
DN LeBard, BG Levine, P Mertmann, SA Barr, A Jusufi, S Sanders, ...
Soft Matter 8 (8), 2385-2397, 2012
Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain
G Brannigan, DN LeBard, J Hénin, RG Eckenhoff, ML Klein
Proceedings of the National Academy of Sciences 107 (32), 14122-14127, 2010
Solvent reorganization energy of charge transfer in DNA hairpins
DN LeBard, M Lilichenko, DV Matyushov, YA Berlin, MA Ratner
The Journal of Physical Chemistry B 107 (51), 14509-14520, 2003
Micellization studied by GPU-accelerated coarse-grained molecular dynamics
BG Levine, DN LeBard, R DeVane, W Shinoda, A Kohlmeyer, ML Klein
Journal of Chemical Theory and Computation 7 (12), 4135-4145, 2011
Protein–water electrostatics and principles of bioenergetics
DN LeBard, DV Matyushov
Physical Chemistry Chemical Physics 12 (47), 15335-15348, 2010
Exploring volatile general anesthetic binding to a closed membrane-bound bacterial voltage-gated sodium channel via computation
SG Raju, AF Barber, DN LeBard, ML Klein, V Carnevale
PLoS Comput Biol 9 (6), e1003090, 2013
General anesthetics predicted to block the GLIC pore with micromolar affinity
DN LeBard, J Hénin, RG Eckenhoff, ML Klein, G Brannigan
PLoS Comput Biol 8 (5), e1002532, 2012
Accurate modeling of scaffold hopping transformations in drug discovery
L Wang, Y Deng, Y Wu, B Kim, DN LeBard, D Wandschneider, M Beachy, ...
Journal of chemical theory and computation 13 (1), 42-54, 2017
Ferroelectric hydration shells around proteins: electrostatics of the protein− water interface
DN LeBard, DV Matyushov
The Journal of Physical Chemistry B 114 (28), 9246-9258, 2010
Energetics and kinetics of primary charge separation in bacterial photosynthesis
DN LeBard, V Kapko, DV Matyushov
The Journal of Physical Chemistry B 112 (33), 10322-10342, 2008
Glassy protein dynamics and gigantic solvent reorganization energy of plastocyanin
DN LeBard, DV Matyushov
The Journal of Physical Chemistry B 112 (16), 5218-5227, 2008
Premicelles and monomer exchange in aqueous surfactant solutions above and below the critical micelle concentration
DN LeBard, BG Levine, R DeVane, W Shinoda, ML Klein
Chemical Physics Letters 522, 38-42, 2012
Energetics of bacterial photosynthesis
DN LeBard, DV Matyushov
The Journal of Physical Chemistry B 113 (36), 12424-12437, 2009
Surfactant concentration effects on micellar properties
A Jusufi, DN LeBard, BG Levine, ML Klein
The Journal of Physical Chemistry B 116 (3), 987-991, 2012
TCR triggering by pMHC ligands tethered on surfaces via poly (ethylene glycol) depends on polymer length
Z Ma, DN LeBard, SM Loverde, KA Sharp, ML Klein, DE Discher, ...
PLoS One 9 (11), e112292, 2014
Redox entropy of plastocyanin: Developing a microscopic view of mesoscopic polar solvation
DN LeBard, DV Matyushov
The Journal of chemical physics 128 (15), 04B618, 2008
Dynamical transition, hydrophobic interface, and the temperature dependence of electrostatic fluctuations in proteins
DN LeBard, DV Matyushov
Physical Review E 78 (6), 061901, 2008
Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase
S Xiao, ML Klein, DN LeBard, BG Levine, H Liang, CM MacDermaid, ...
The journal of physical chemistry B 118 (4), 873-889, 2014
Protein dynamics to optimize and control bacterial photosynthesis
DN LeBard, DR Martin, S Lin, NW Woodbury, DV Matyushov
Chemical Science 4 (11), 4127-4136, 2013
Coulomb Soup of Bioenergetics: Electron Transfer in a Bacterial bc1 Complex
DR Martin, DN LeBard, DV Matyushov
The Journal of Physical Chemistry Letters 4 (21), 3602-3606, 2013
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