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David N. LeBard on Muck Rack

David N. LeBard

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Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations

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By Anthony Bogetti, Darian T Yang, Hannah E. Piston, David N. LeBard
| ACS Publications
Introduction Click to copy section linkSection link copied! The weighted ensemble (WE) path sampling strategy (1,2) has enabled the generation of pathways with rigorous kinetics for grand-challenge applications in molecular simulation. These applications include large-scale conformational transitions within proteins, (3,4) protein folding, (5−8) protein–protein binding, (9,10) protein–ligand unbinding, (11,12) and chemical reactions.
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