Enhanced sampling of configuration and path space in a generalized ensemble by shooting point exchange
- 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.
| Author: | Sebastian FalknerORCiDGND, Alessandro Coretti, Christoph Dellago |
|---|---|
| Frontdoor URL | https://opus.bibliothek.uni-augsburg.de/opus4/129231 |
| ISSN: | 0031-9007OPAC |
| ISSN: | 1079-7114OPAC |
| Parent Title (English): | Physical Review Letters |
| Publisher: | American Physical Society (APS) |
| Place of publication: | College Park, MD |
| Type: | Article |
| Language: | English |
| Year of first Publication: | 2024 |
| Publishing Institution: | Universität Augsburg |
| Release Date: | 2026/03/23 |
| Volume: | 132 |
| Issue: | 12 |
| First Page: | 128001 |
| DOI: | https://doi.org/10.1103/physrevlett.132.128001 |
| Institutes: | Mathematisch-Naturwissenschaftlich-Technische Fakultät |
| Mathematisch-Naturwissenschaftlich-Technische Fakultät / Institut für Physik | |
| Mathematisch-Naturwissenschaftlich-Technische Fakultät / Institut für Physik / AG Computergestützte Biologie | |
| Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
