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Updated: Feb 10, 2026

Designing and Implementing Nervous System Simulations on LEGO Robots
Published on: May 25, 2013
An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations
Riccardo Capelli1, Guido Tiana1, Carlo Camilloni2
1Center for Complexity and Biosystems and Department of Physics, Università degli Studi di Milano and INFN, Via Celoria 16, I-20133 Milano, Italy.
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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