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- W3100659534 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." @default.
- W3100659534 created "2020-11-23" @default.
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- W3100659534 date "2018-05-14" @default.
- W3100659534 modified "2023-09-25" @default.
- W3100659534 title "An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations" @default.
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- W3100659534 doi "https://doi.org/10.1063/1.5030339" @default.
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