An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems-Reference-Cited by-同舟云学术

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

Published:2022-01-26 Issue:2 Volume:18 Page:968-977
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Célerse Frédéric¹²,Inizan Théo Jaffrelot¹,Lagardère Louis¹³,Adjoua Olivier¹,Monmarché Pierre¹⁴,Miao Yinglong⁵^ORCID,Derat Etienne²,Piquemal Jean-Philip¹⁶⁷^ORCID

Affiliation:

1. LCT, UMR 7616 CNRS, Sorbonne Université, Paris 75005, France

2. IPCM, UMR 8232 CNRS, Sorbonne Université, Paris 75005, France

3. IP2CT, FR 2622 CNRS, Sorbonne Université, Paris 75005, France

4. LJLL, UMR 7598 CNRS, Sorbonne Université, Paris 75005, France

5. Center for Computational Biology and Department of Molecular Biosciences, University of Kansas, Lawrence, Kansas 66045, United States

6. The University of Texas at Austin, Department of Biomedical Engineering, Austin, Texas 78705, United States

7. Institut Universitaire de France, Paris 75005, France

Funder

Agence Nationale de la Recherche

Minist?re de la D?fense

H2020 European Research Council