Enhanced sampling in explicit solvent by deep learning module in FSATOOL.

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Abstract

FSATOOL is an integrated molecular simulation and data analysis program. Its old molecular dynamics engine only supports simulations in vacuum or implicit solvent. In this work, we implement the well-known smooth particle mesh Ewald method for simulations in explicit solvent. The new developed engine is runnable on both CPU and GPU. All the existed analysis modules in the program are compatible with the new engine. Moreover, we also build a complete deep learning module in FSATOOL. Based on the module, we further implement two useful trajectory analysis methods: state-free reversible VAMPnets and time-lagged autoencoder. They are good at searching the collective variables related to the conformational transitions of biomolecules. In FSATOOL, these collective variables can be further used to construct a bias potential for the enhanced sampling purpose. We introduce the implementation details of the methods and present their actual performances in FSATOOL by a few enhanced sampling simulations.© 2023 Wiley Periodicals LLC.