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Plos Computational Biology
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June 21, 2013
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.
Journal of Chemical Theory and Computation
|
November 25, 2015
Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics
Benjamin G Levine, David N LeBard, Russell DeVane, et al.
ACS Omega
|
July 7, 2025
Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations
Anthony T Bogetti, Darian T Yang, Hannah E Piston, et al.
The Journal of Physical Chemistry. B
|
January 11, 2014
Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase
Shiyan Xiao, Michael L Klein, David N LeBard, et al.
Journal of Chemical Theory and Computation
|
December 10, 2016
Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery
Lingle Wang, Yuqing Deng, Yujie Wu, et al.
Plos One
|
November 11, 2014
TCR triggering by pMHC ligands tethered on surfaces via poly(ethylene glycol) depends on polymer length
Zhengyu Ma, David N LeBard, Sharon M Loverde, et al.
Journal of Chemical Information and Modeling
|
April 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, et al.
The Journal of Chemical Physics
|
April 1, 2026
Publisher's Note: "Reducing weighted ensemble variance with optimal trajectory management" [J. Chem. Phys. 164, 094110 (2026)]
Won Hee Ryu, John D Russo, Mats S Johnson, et al.
The Journal of Chemical Physics
|
March 3, 2026
Reducing weighted ensemble variance with optimal trajectory management
Won Hee Ryu, John D Russo, Mats S Johnson, et al.
Journal of Chemical Information and Modeling
|
October 17, 2024
Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS <sup>G12D</sup>
Neha Vithani, She Zhang, Jeffrey P Thompson, et al.
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of 3
Search research articles
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Showing results (11-20 of 22) with videos related to
Sort By:
Page
of 3
Plos Computational Biology
|
June 21, 2013
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.
Journal of Chemical Theory and Computation
|
November 25, 2015
Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics
Benjamin G Levine, David N LeBard, Russell DeVane, et al.
ACS Omega
|
July 7, 2025
Lessons Learned from a Ligand-Unbinding Stress Test for Weighted Ensemble Simulations
Anthony T Bogetti, Darian T Yang, Hannah E Piston, et al.
The Journal of Physical Chemistry. B
|
January 11, 2014
Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase
Shiyan Xiao, Michael L Klein, David N LeBard, et al.
Journal of Chemical Theory and Computation
|
December 10, 2016
Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery
Lingle Wang, Yuqing Deng, Yujie Wu, et al.
Plos One
|
November 11, 2014
TCR triggering by pMHC ligands tethered on surfaces via poly(ethylene glycol) depends on polymer length
Zhengyu Ma, David N LeBard, Sharon M Loverde, et al.
Journal of Chemical Information and Modeling
|
April 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, et al.
The Journal of Chemical Physics
|
April 1, 2026
Publisher's Note: "Reducing weighted ensemble variance with optimal trajectory management" [J. Chem. Phys. 164, 094110 (2026)]
Won Hee Ryu, John D Russo, Mats S Johnson, et al.
The Journal of Chemical Physics
|
March 3, 2026
Reducing weighted ensemble variance with optimal trajectory management
Won Hee Ryu, John D Russo, Mats S Johnson, et al.
Journal of Chemical Information and Modeling
|
October 17, 2024
Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS <sup>G12D</sup>
Neha Vithani, She Zhang, Jeffrey P Thompson, et al.
Page
of 3