Adaptive Multilevel Splitting in Molecular Dynamics Simulations
ESAIM. Proceedings, Tome 48 (2015), pp. 215-225
Cet article a éte moissonné depuis la source EDP Sciences
Adaptive Multilevel Splitting (AMS) is a replica-based rare event sampling method that has been used successfully in high-dimensional stochastic simulations to identify trajectories across a high potential barrier separating one metastable state from another, and to estimate the probability of observing such a trajectory. An attractive feature of AMS is that, in the limit of a large number of replicas, it remains valid regardless of the choice of reaction coordinate used to characterize the trajectories. Previous studies have shown AMS to be accurate in Monte Carlo simulations. In this study, we extend the application of AMS to molecular dynamics simulations and demonstrate its effectiveness using a simple test system. Our conclusion paves the way for useful applications, such as molecular dynamics calculations of the characteristic time of drug dissociation from a protein target.
Affiliations des auteurs :
David Aristoff 1 ; Tony Lelièvre 2 ; Christopher G. Mayne 3 ; Ivan Teo 3
@article{EP_2015_48_a9,
author = {David Aristoff and Tony Leli\`evre and Christopher G. Mayne and Ivan Teo},
title = {Adaptive {Multilevel} {Splitting} in {Molecular} {Dynamics} {Simulations}},
journal = {ESAIM. Proceedings},
pages = {215--225},
year = {2015},
volume = {48},
doi = {10.1051/proc/201448009},
language = {en},
url = {http://geodesic.mathdoc.fr/articles/10.1051/proc/201448009/}
}
TY - JOUR AU - David Aristoff AU - Tony Lelièvre AU - Christopher G. Mayne AU - Ivan Teo TI - Adaptive Multilevel Splitting in Molecular Dynamics Simulations JO - ESAIM. Proceedings PY - 2015 SP - 215 EP - 225 VL - 48 UR - http://geodesic.mathdoc.fr/articles/10.1051/proc/201448009/ DO - 10.1051/proc/201448009 LA - en ID - EP_2015_48_a9 ER -
%0 Journal Article %A David Aristoff %A Tony Lelièvre %A Christopher G. Mayne %A Ivan Teo %T Adaptive Multilevel Splitting in Molecular Dynamics Simulations %J ESAIM. Proceedings %D 2015 %P 215-225 %V 48 %U http://geodesic.mathdoc.fr/articles/10.1051/proc/201448009/ %R 10.1051/proc/201448009 %G en %F EP_2015_48_a9
David Aristoff; Tony Lelièvre; Christopher G. Mayne; Ivan Teo. Adaptive Multilevel Splitting in Molecular Dynamics Simulations. ESAIM. Proceedings, Tome 48 (2015), pp. 215-225. doi: 10.1051/proc/201448009
Cité par Sources :