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Biological and Medicinal Chemistry

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Physical Chemistry

(1)

Theoretical and Computational Chemistry

(5)

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Working Paper

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Keywords

Weighted Ensemble

Authors

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

531

Downloads

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

Downloads

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

453

Downloads

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

120

Downloads

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

324

Downloads