Chasing Collective Variables Using Autoencoders and Biased Trajectories
Author:
Affiliation:
1. CERMICS, Ecole des Ponts ParisTech, 77455 Marne-la-Vallée, France
2. Structure Design and Informatics, Sanofi 1371 R&D, 91385 Chilly-Mazarin, France
3. MATHERIALS Team-Project, Inria, 75589 Paris, France
Funder
Centre National de la Recherche Scientifique
University of Illinois at Urbana-Champaign
H2020 European Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00415
Reference77 articles.
1. Atomic-Level Characterization of the Structural Dynamics of Proteins
2. Molecular Dynamics Simulation for All
3. Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables
4. Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration
5. Simulated Tempering: A New Monte Carlo Scheme
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