Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulations-Reference-Cited by-同舟云学术

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Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulations

Published:2023-03 Issue: Volume:119 Page:108402
ISSN:1093-3263
Container-title:Journal of Molecular Graphics and Modelling
language:en
Short-container-title:Journal of Molecular Graphics and Modelling

Author:

Brickel Sebastian,Demkiv Andrey O.,Crean Rory M.,Pinto Gaspar P.,Kamerlin Shina Caroline Lynn

Publisher

Elsevier BV

Subject

Materials Chemistry,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Spectroscopy

Reference68 articles.

1. Hamiltonian replica exchange in GROMACS: a flexible implementation;Bussi;Mol. Phys.,2014

2. Accelerating membrane simulations with hydrogen mass repartitioning;Balusek;J. Chem. Theor. Comput.,2019

3. Minutes, days and years: molecular interactions among different scales of biological timing;Golombek;Philos. Trans. R. Soc. Lond. B Biol. Sci.,2014

4. Metadynamics. Wiley Interdiscip;Barducci;Rev. Comput. Mol. Sci.,2011

5. Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation;Sidky;Mol. Phys.,2020

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