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

The Journal of Chemical Physics
Riccardo CapelliCarlo Camilloni

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.

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Citations

Dec 16, 2019·Journal of Biomolecular NMR·Colin A SmithChristian Griesinger
Jul 28, 2018·Science·Sandro Bottaro, Kresten Lindorff-Larsen
Dec 31, 2020·Proceedings of the National Academy of Sciences of the United States of America·Z Faidon BrotzakisPeter G Bolhuis
Aug 18, 2020·Journal of Chemical Theory and Computation·Sotaro FuchigamiShoji Takada
Jul 10, 2021·The Journal of Chemical Physics·Xingcheng LinBin Zhang

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