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Constructing Collective Variables Using Invariant Learned Representations

Published:2023-01-25 Issue:3 Volume:19 Page:887-901
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Šípka Martin¹²,Erlebach Andreas¹,Grajciar Lukáš¹^ORCID

Affiliation:

1. Department of Physical and Macromolecular Chemistry, Faculty of Sciences, Charles University, Hlavova 8, 128 43 Prague 2, Czech Republic

2. Mathematical Institute, Faculty of Mathematics and Physics, Charles University, Sokolovská 83, 186 75 Prague, Czech Republic

Funder

Ministerstvo ?kolstvÃ, MlÃ¡de?e a TelovÃ½chovy

GrantovÃ¡ Agentura ?eskÃ© Republiky

Univerzita Karlova v Praze

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00729

Reference55 articles.

1. Replica Monte Carlo Simulation of Spin-Glasses

2. Temperature-accelerated dynamics for simulation of infrequent events

3. Escaping free-energy minima

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

5. Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation

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