General Anesthetics Predicted to Block the GLIC Pore with Micromolar Affinity. - David N. LeBard; Jérôme Hénin; Roderic G. Eckenhoff; Michael L. Klein; Grace Brannigan (PLoS Comput. Biol., 2012)

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; Michael L. Klein; Vincenzo Carnevale (PLoS Comput. Biol., 2013)

Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories. - She Zhang; Jeffrey P. Thompson; Junchao Xia; Anthony T. Bogetti; Forrest York; A. Geoffrey Skillman; Lillian T. Chong; David N. LeBard (J. Chem. Inf. Model., 2022)

Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS G12D. - Neha Vithani; She Zhang; Jeffrey P. Thompson; Lara A. Patel; Alex Demidov; Junchao Xia; Alexander Balaeff; Ahmet Mentes; Yelena A. Arnautova; Anna Kohlmann; J. David Lawson; Anthony Nicholls; et al. (J. Chem. Inf. Model., 2024)