Deep learning path-like collective variable for enhanced sampling molecular dynamics
ContributorsFrohlking, Thorben
; Bonati, Luigi
; Rizzi, Valerio
; Gervasio, Francesco Luigi
Published inThe Journal of chemical physics, vol. 160, no. 17, 174109
Publication date2024-05-07
First online date2024-05-02
Abstract
Affiliation entities
Research groups
Funding
- Swiss National Science Foundation - Understanding and Modelling Cryptic Binding Pockets for Biology and Drug Discovery [204795]
- Bundesministerium für Bildung und Forschung [03HY203A]
Citation (ISO format)
FROHLKING, Thorben et al. Deep learning path-like collective variable for enhanced sampling molecular dynamics. In: The Journal of chemical physics, 2024, vol. 160, n° 17, p. 174109. doi: 10.1063/5.0202156
Main files (1)
Article (Published version)
Identifiers
- PID : unige:195104
- DOI : 10.1063/5.0202156
- PMID : 38748013
Additional URL for this publicationhttps://pubs.aip.org/jcp/article/160/17/174109/3287814/Deep-learning-path-like-collective-variable-for
Journal ISSN0021-9606
