Maximum caliber inference of nonequilibrium processes

The Journal of Chemical Physics
Moritz Otten, Gerhard Stock

Abstract

Thirty years ago, Jaynes suggested a general theoretical approach to nonequilibrium statistical mechanics, called maximum caliber (MaxCal) [Annu. Rev. Phys. Chem. 31, 579 (1980)]. MaxCal is a variational principle for dynamics in the same spirit that maximum entropy is a variational principle for equilibrium statistical mechanics. Motivated by the success of maximum entropy inference methods for equilibrium problems, in this work the MaxCal formulation is applied to the inference of nonequilibrium processes. That is, given some time-dependent observables of a dynamical process, one constructs a model that reproduces these input data and moreover, predicts the underlying dynamics of the system. For example, the observables could be some time-resolved measurements of the folding of a protein, which are described by a few-state model of the free energy landscape of the system. MaxCal then calculates the probabilities of an ensemble of trajectories such that on average the data are reproduced. From this probability distribution, any dynamical quantity of the system can be calculated, including population probabilities, fluxes, or waiting time distributions. After briefly reviewing the formalism, the practical numerical implementati...Continue Reading

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Citations

Apr 29, 2011·The Journal of Physical Chemistry. B·S PresséK A Dill
Mar 1, 2012·The Journal of Chemical Physics·Hao GeKen A Dill
Oct 23, 2012·The Journal of Chemical Physics·Wonryull Koh, Kim T Blackwell
May 24, 2011·The Journal of Chemical Physics·Kingshuk Ghosh
Nov 18, 2015·Journal of Chemical Theory and Computation·Purushottam D DixitKen A Dill
Jan 8, 2018·The Journal of Chemical Physics·Purushottam D DixitKen A Dill
Dec 15, 2016·Physical Review. E·Carlo Cafaro, Sean Alan Ali
Dec 23, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Luca DonatiBettina G Keller
Nov 9, 2017·Biophysical Journal·Taylor FirmanKingshuk Ghosh
Aug 20, 2014·Journal of Chemical Theory and Computation·Purushottam D Dixit, Ken A Dill
Feb 7, 2018·The Journal of Physical Chemistry. B·Taylor FirmanKingshuk Ghosh

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Methods Mentioned

BETA
nuclear magnetic resonance

Software Mentioned

MaxCal

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