David N. LeBard

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

David N. LeBard, Benjamin G. Levine, Philipp Mertmann et al. · Soft Matter · 2011 · 149 citations

Engineering, Molecular Self-assembly, Surfactants +21

Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery

Lingle Wang, Yuqing Deng, Yujie Wu et al. · Journal of Chemical Theory and Computation · 2016 · 139 citations

Scaffold Hopping, Engineering, Protein Folding +13

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

Grace Brannigan, David N. LeBard, Jérôme Hénin et al. · Proceedings of the National Academy of Sciences · 2010 · 115 citations · Full text

WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications

John D. Russo, She Zhang, Jeremy M. G. Leung et al. · Journal of Chemical Theory and Computation · 2022 · 94 citations · Full text

Cluster Computing, Engineering, Simulation +27

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

S. G. Raju, Annika F. Barber, David N. LeBard et al. · PLoS Computational Biology · 2013 · 82 citations · Full text