Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks-Reference-Cited by-同舟云学术

Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks

Published:2021-03-04 Issue:4 Volume:17 Page:2294-2306
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hooft Ferry¹,Pérez de Alba Ortíz Alberto¹^ORCID,Ensing Bernd¹^ORCID

Affiliation:

1. Van ’t Hoff Institute for Molecular Sciences, AI4Science Laboratory, and Amsterdam Center for Multiscale Modeling, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands

Funder

Consejo Nacional de Ciencia y Tecnolog?a

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00981

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

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