The RED scheme: Rate-constant estimation from pre-steady state weighted ensemble simulations-Reference-Cited by-同舟云学术

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The RED scheme: Rate-constant estimation from pre-steady state weighted ensemble simulations

Published:2021-03-21 Issue:11 Volume:154 Page:114111
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

DeGrave Alex J.¹²^ORCID,Bogetti Anthony T.³^ORCID,Chong Lillian T.³^ORCID

Affiliation:

1. Paul G. Allen School of Computer Science and Engineering, University of Washington, Seattle, Washington 98195, USA

2. Medical Scientist Training Program, University of Washington, Seattle, Washington 98195, USA

3. Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA

Funder

National Institute of General Medical Sciences

Division of Chemistry

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/am-pdf/10.1063/5.0041278

Reference41 articles.

1. Path-sampling strategies for simulating rare events in biomolecular systems

2. A statistical method for identifying transition states in high dimensional problems

3. Transition events in butane simulations: Similarities across models

4. Weighted-ensemble Brownian dynamics simulations for protein association reactions

5. Weighted Ensemble Simulation: Review of Methodology, Applications, and Software

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1. BAD-NEUS: Rapidly converging trajectory stratification;The Journal of Chemical Physics;2024-08-26

2. Optimization of the resampling method in the weighted ensemble simulation toolkit with parallelization and analysis (WESTPA);The Journal of Chemical Physics;2024-07-22

3. WEDAP: A Python Package for Streamlined Plotting of Molecular Simulation Data;Journal of Chemical Information and Modeling;2024-07-16

4. Enhanced sampling in molecular dynamics simulations and their latest applications—A review;Nano Research;2023-12

5. Weighted ensemble: Recent mathematical developments;The Journal of Chemical Physics;2023-01-07

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