Repository logo
 

A maximum caliber approach for continuum path ensembles

Published version
Peer-reviewed

Change log

Abstract

jats:sec jats:titleAbstract</jats:title> jats:pThe maximum caliber approach implements the maximum entropy principle for trajectories by maximizing a path entropy under external constraints. The maximum caliber approach can be applied to a diverse set of equilibrium and non-equilibrium problems concerning the properties of trajectories connecting different states of a system. In this review, we recapitulate the basic concepts of the maximum entropy principle and of its maximum caliber implementation for path ensembles, and review recent applications of this approach. In particular, we describe how we recently used this approach to introduce a framework, called here the continuum path ensemble maximum caliber (CoPE-MaxCal) method, to impose kinetic constraints in molecular simulations, for instance to include experimental information about transition rates. Such incorporation of dynamical information can ameliorate inaccuracies of empirical force fields, and lead to improved mechanistic insights. We conclude by offering an outlook for future research.</jats:p> </jats:sec>jats:sec jats:titleGraphic Abstract</jats:title>

          </jats:sec>

Description

Funder: Federation of European Biochemical Societies; doi: http://dx.doi.org/10.13039/100012623

Keywords

51 Physical Sciences, Mental Health

Journal Title

European Physical Journal B

Conference Name

Journal ISSN

1434-6028
1434-6036

Volume Title

94

Publisher

Springer Science and Business Media LLC