Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange
- Author(s)
- Sebastian Falkner, Alessandro Coretti, Christoph Dellago
- Abstract
The computer simulation of many molecular processes is complicated by long timescales caused by rare transitions between long-lived states. Here, we propose a new approach to simulate such rare events, which combines transition path sampling with enhanced exploration of configuration space. The method relies on exchange moves between configuration and trajectory space, carried out based on a generalized ensemble. This scheme substantially enhances the efficiency of the transition path sampling simulations, particularly for systems with multiple transition channels, and yields information on thermodynamics, kinetics and reaction coordinates of molecular processes without distorting their dynamics. The method is illustrated using the isomerization of proline in the KPTP tetrapeptide.
- Organisation(s)
- Computational and Soft Matter Physics
- Journal
- Physical Review Letters
- Volume
- 132
- No. of pages
- 6
- ISSN
- 0031-9007
- DOI
- https://doi.org/10.48550/arXiv.2302.08757
- Publication date
- 03-2024
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103006 Chemical physics, 103029 Statistical physics, 103043 Computational physics, 102019 Machine learning
- ASJC Scopus subject areas
- Physics and Astronomy(all)
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/enhanced-sampling-of-configuration-and-path-space-in-a-generalized-ensemble-by-shooting-point-exchange(69c62f4b-ba79-478d-b900-5dda60ec1fa9).html