David N LeBard

7PUBLICATIONS
32CO-AUTHORS
Proteins and peptidesStochastic analysis and modellingGenomics and transcriptomicsBiomolecular modelling and designBioinformatic methods development
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Publications (7)

|Sep 06, 2026
Enhanced Sampling and Ligandability Assessment to Expand the Repertoire of Potentially Druggable Cryptic Pockets.

|Mar 03, 2026
Reducing weighted ensemble variance with optimal trajectory management.

Won Hee Ryu, John D Russo, Mats S Johnson

|Jul 07, 2025
Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations.

Anthony T Bogetti, Darian T Yang, Hannah E Piston

|Oct 17, 2024
Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS G12D.

Neha Vithani, She Zhang, Jeffrey P Thompson

|May 18, 2023
A Suite of Tutorials for the WESTPA 2.0 Rare-Events Sampling Software [Article v2.0].

Anthony T Bogetti, Jeremy M G Leung, John D Russo

|Apr 14, 2022
Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories.

She Zhang, Jeff P Thompson, Junchao Xia

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Frequent Collaborators

5 joint publications

Jeffrey P Thompson

3 joint publications

She Zhang

3 joint publications

Anthony T Bogetti

3 joint publications

Lillian T Chong