An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

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Authors: Frédéric Célerse; Théo Jaffrelot Inizan; Louis Lagardère; Olivier Adjoua; Pierre Monmarché; Yinglong Miao; Etienne Derat; Jean-Philip Piquemal

Journal title: Journal of Chemical Theory and Computation, American Chemical Society,

Journal publisher: ACS Publishing

Published year: 2022

Published pages: 18 (2), pp.968-977

DOI identifier: 10.1021/acs.jctc.1c01024