Ivan Gilardoni — SISSA - Trieste #
Maximum-entropy principle to improve predictability of Molecular Dynamics simulations #
Molecular Dynamics simulations play a crucial role in resolving the underlying conformational dynamics of complex biomolecules. However, their capability to reproduce and predict dynamics in agreement with experiments is limited also by the accuracy of the force-field model. This issue can be tackled by suitable integration with experimental data. To this aim, several approaches, some of them based on the maximum-entropy principle, were proposed in the literature. They can be distinguished in two main classes. The first class includes Ensemble Refinement methods, which act independently on each molecular system, lacking transferability to different systems. The second one encompass Force-Field Refinement approaches, based on a reasonable guess of the corrections to the potential energy, making them transferable to different molecules at the expense of a limited flexibility of the ensembles. These two classes of methods have been so far used in a disjoint fashion. In our work, we show how a suitable combination of them can result in a lower prediction error for a realistic case-study of RNA oligomers.