Skip to Main Content (Press Enter)

Logo UNITO
  • ×
  • Home
  • Pubblicazioni
  • Progetti
  • Persone
  • Competenze
  • Settori
  • Strutture
  • Terza Missione

UNI-FIND
Logo UNITO

|

UNI-FIND

unito.it
  • ×
  • Home
  • Pubblicazioni
  • Progetti
  • Persone
  • Competenze
  • Settori
  • Strutture
  • Terza Missione
  1. Pubblicazioni

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

Articolo
Data di Pubblicazione:
2024
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.
Tipologia CRIS:
03A-Articolo su Rivista
Elenco autori:
Falkner S.; Coretti A.; Dellago C.
Link alla scheda completa:
https://iris.unito.it/handle/2318/2028714
Link al Full Text:
https://iris.unito.it/retrieve/handle/2318/2028714/1406544/PhysRevLett.132.128001_CORETTI.pdf
Pubblicato in:
PHYSICAL REVIEW LETTERS
Journal
  • Aree Di Ricerca

Aree Di Ricerca

Settori (2)


PE2_15 - Thermodynamics - (2024)

SCIENZE MATEMATICHE, CHIMICHE, FISICHE - Cosmologia e Universo
  • Utilizzo dei cookie

Realizzato con VIVO | Designed by Cineca | 25.6.1.0