David N. LeBard

发表

Advancing simulations of biological materials: applications of coarse-grained models on graphics processing unit hardware

David N. LeBard, 2014 .

General Anesthetics Predicted to Block the GLIC Pore with Micromolar Affinity

Jérôme Hénin, Michael L. Klein, Grace Brannigan, 2012, PLoS Comput. Biol..

Exploring Volatile General Anesthetic Binding to a Closed Membrane-Bound Bacterial Voltage-Gated Sodium Channel via Computation

Vincenzo Carnevale, Michael L. Klein, David N. LeBard, 2013, PLoS Comput. Biol..

Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain

David N. LeBard, M. Klein, R. Eckenhoff, 2010, Proceedings of the National Academy of Sciences.

Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units

David N. LeBard, Benjamin G. Levine, M. Klein, 2012 .

Surfactant concentration effects on micellar properties.

David N. LeBard, Benjamin G. Levine, M. Klein, 2012, The journal of physical chemistry. B.

Solvent Reorganization Energy of Charge Transfer in DNA Hairpins

David N. LeBard, M. Ratner, D. Matyushov, 2003 .

A Suite of Advanced Tutorials for the WESTPA 2.0 Rare-Events Sampling Software [Article v0.1]

David N. LeBard, Anthony T. Bogetti, John D. Russo, 2022, bioRxiv.

Energetics and kinetics of primary charge separation in bacterial photosynthesis.

David N. LeBard, D. Matyushov, V. Kapko, 2008, The journal of physical chemistry. B.

A computational study in the thermodynamic and dynamic properties of electron transfer proteins

David N. LeBard, 2008 .

Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase.

David N. LeBard, Benjamin G. Levine, M. Klein, 2014, The journal of physical chemistry. B.

Premicelles and monomer exchange in aqueous surfactant solutions above and below the critical micelle concentration

David N. LeBard, Benjamin G. Levine, M. Klein, 2012 .

Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics.

Wataru Shinoda, David N LeBard, Benjamin G Levine, 2011, Journal of chemical theory and computation.

Dynamical transition, hydrophobic interface, and the temperature dependence of electrostatic fluctuations in proteins.

David N. LeBard, D. Matyushov, 2008, Physical review. E, Statistical, nonlinear, and soft matter physics.

TCR Triggering by pMHC Ligands Tethered on Surfaces via Poly(Ethylene Glycol) Depends on Polymer Length

David N. LeBard, Sharon M. Loverde, K. Sharp, 2014, PloS one.

Coulomb Soup of Bioenergetics: Electron Transfer in a Bacterial bc1 Complex

David N. LeBard, D. Matyushov, D. R. Martin, 2013 .

Protein-water electrostatics and principles of bioenergetics.

David N. LeBard, D. Matyushov, Dmitry V Matyushov, 2010, Physical chemistry chemical physics : PCCP.

Protein dynamics to optimize and control bacterial photosynthesis

David N. LeBard, D. Matyushov, Su Lin, 2013 .

Redox entropy of plastocyanin: developing a microscopic view of mesoscopic polar solvation.

David N. LeBard, D. Matyushov, 2007, The Journal of chemical physics.

Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories

David N. LeBard, Anthony T. Bogetti, L. Chong, 2021, J. Chem. Inf. Model..

WESTPA 2.0: High-performance upgrades for weighted ensemble simulations and analysis of longer-timescale applications

David N. LeBard, Kim F. Wong, Anthony T. Bogetti, 2021, bioRxiv.

Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery.

Robert Abel, Lingle Wang, Richard A Friesner, 2017, Journal of chemical theory and computation.

Ferroelectric hydration shells around proteins: electrostatics of the protein-water interface.

David N. LeBard, D. Matyushov, 2010, The journal of physical chemistry. B.

Glassy protein dynamics and gigantic solvent reorganization energy of plastocyanin.

David N. LeBard, D. Matyushov, 2007, The journal of physical chemistry. B.

Energetics of bacterial photosynthesis.

David N. LeBard, D. Matyushov, 2009, The journal of physical chemistry. B.

Pretty Fast Analysis: An embarrassingly parallel algorithm for biological simulation analysis

David N. LeBard, David N. Lebard, 2008, 0808.2992.

Redox entropy of plastocyanin: developing a microscopic view of mesoscopic polar solvation.

David N. LeBard, D. Matyushov, 2007, The Journal of chemical physics.