Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange

Autor(en)

Sebastian Falkner, Alessandro Coretti, Christoph Dellago

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Physical Review Letters

Band

132

Anzahl der Seiten

6

ISSN

0031-9007

DOI

https://doi.org/10.48550/arXiv.2302.08757

Publikationsdatum

03-2024

Peer-reviewed

Ja

ÖFOS 2012

103006 Chemische Physik, 103029 Statistische Physik, 103043 Computational Physics, 102019 Machine Learning

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/69c62f4b-ba79-478d-b900-5dda60ec1fa9