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Replica Exchange Gaussian Accelerated Molecular Dynamics for Enhanced Sampling and Free Energy Calculations of Biomolecular Interactions

Authors: Yu‐ming M. Huang

Publication: Computational Modeling of Biomolecular Interactions

Published: Jul 31, 2026

Source: Crossref

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Replica Exchange Gaussian Accelerated Molecular Dynamics for Enhanced Sampling and Free Energy Calculations of Biomolecular Interactions

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Enhanced Sampling of Biomolecular Interactions with Gaussian Accelerated Molecular Dynamics

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Atomistic Force Fields for Molecular Simulations with Emphasis on the CHARMM Additive and Drude Polarizable Models