Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning-Reference-Cited by-同舟云学术

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Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning

Published:2024-05-14 Issue:10 Volume:20 Page:4065-4075
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Yang Xudong¹^ORCID,Liu Chengwen¹^ORCID,Ren Pengyu¹^ORCID

Affiliation:

1. Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States

Funder

Welch Foundation

Cancer Prevention and Research Institute of Texas

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00053

Reference57 articles.

1. Molecular Dynamics Simulation for All

2. Schlick, T. Molecular Modeling and Simulation: An Interdisciplinary Guide; Springer 2010; Vol. 21.

3. Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials

4. Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics

5. Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

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