Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration-Reference-Cited by-同舟云学术

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Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration

Published:2024-06-24 Issue:13 Volume:20 Page:5418-5427
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bjola Antoniu¹,Salvalaglio Matteo¹^ORCID

Affiliation:

1. Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 7JE, U.K.

Funder

Research Councils UK

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00091

Reference49 articles.

1. Statistical Mechanics of Fluid Mixtures

2. Kinetic Pathways of Ion Pair Dissociation in Water

3. Escaping free-energy minima

4. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

5. Parallel tempering: Theory, applications, and new perspectives

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