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Biological and Medicinal Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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weighted ensemble

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5 results in Keywords: weighted ensemble

Theoretical and Computational Chemistry

Wepy: A Flexible Software Framework for Simulating Rare Events with Weighted Ensemble Resampling

Samuel Lotz, Alex Dickson

Version 1 posted 14 August 2020

538

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Theoretical and Computational Chemistry

Markov State Models with Weighted Ensemble Simulation: How to Eliminate the Trajectory Merging Bias

Samik Bose, Ceren Kilinc, Alex Dickson

Version 1 posted 28 August 2024

165

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Theoretical and Computational Chemistry

How robust is the ligand binding transition state?

Samik Bose, Samuel Lotz, Indrajit Deb, Megan Shuck, Kin Sing Stephen Lee, Alex Dickson

Version 1 posted 14 August 2023

325

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Theoretical and Computational Chemistry

Quality over quantity: Sampling high probability rare events with the Weighted Ensemble algorithm

Nicole Roussey, Alex Dickson

Version 1 posted 08 July 2022

190

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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

462

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