Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimental data, and it has been shown that replica-averaged simulations, restrained using a static potential, are a practical and powerful implementation of such a principle. Here we show that replica-averaged simulations restrained using a time-dependent potential are equivalent to the principle of maximum caliber, the dynamic version of the principle of maximum entropy, and thus may allow us to integrate time-resolved data in molecular dynamics simulations. We provide an analytical proof of the equivalence as well as a computational validation making use of simple models and synthetic data. Some limitations and possible solutions are also discussed.

An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations / R. Capelli, G. Tiana, C. Camilloni. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 148:18(2018 May 14), pp. 184114.184114-1-184114.184114-9.

An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations

R. Capelli
Primo
;
G. Tiana
Penultimo
;
C. Camilloni
Ultimo
2018

Abstract

Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimental data, and it has been shown that replica-averaged simulations, restrained using a static potential, are a practical and powerful implementation of such a principle. Here we show that replica-averaged simulations restrained using a time-dependent potential are equivalent to the principle of maximum caliber, the dynamic version of the principle of maximum entropy, and thus may allow us to integrate time-resolved data in molecular dynamics simulations. We provide an analytical proof of the equivalence as well as a computational validation making use of simple models and synthetic data. Some limitations and possible solutions are also discussed.
Settore FIS/07 - Fisica Applicata(Beni Culturali, Ambientali, Biol.e Medicin)
Settore FIS/03 - Fisica della Materia
14-mag-2018
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/573679
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