Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations-Reference-Cited by-同舟云学术

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Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations

Published:2022-11-11 Issue:12 Volume:18 Page:7179-7192
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rydzewski Jakub¹^ORCID,Chen Ming²^ORCID,Ghosh Tushar K.²,Valsson Omar³^ORCID

Affiliation:

1. Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Toruń, Poland

2. Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, United States

3. Department of Chemistry, University of North Texas, Denton, Texas 76201, United States

Funder

Ministerstwo Nauki i Szkolnictwa Wyzszego

Narodowe Centrum Nauki

Fundacja na rzecz Nauki Polskiej

Purdue University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00873

Reference88 articles.

1. Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

2. Theoretical perspective on the glass transition and amorphous materials

3. Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

4. Towards modeling spatiotemporal processes in metal–organic frameworks

5. Molecular Mechanisms of Activation in the Orange Carotenoid Protein Revealed by Molecular Dynamics

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