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David LeBard

2 results in Authors: David LeBard

Theoretical and Computational Chemistry

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

She Zhang, Jeff Thompson, Junchao Xia, Anthony Bogetti, Forrest York, Geoffrey Skillman, Lillian Chong, David LeBard

Version 1 posted 20 December 2021

544

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Biological and Medicinal Chemistry

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, A Geoffrey Skillman, David N. LeBard

Version 1 posted 05 August 2024

517

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