Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model-Reference-Cited by-同舟云学术

Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model

Published:2019-09-26 Issue:11 Volume:15 Page:6213-6224
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Poier Pier Paolo¹^ORCID,Lagardère Louis²³^ORCID,Piquemal Jean-Philip⁴⁵⁶^ORCID,Jensen Frank¹^ORCID

Affiliation:

1. Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus, Denmark

2. Sorbonne Université, Institut Parisien de Chimie Physique et Théorique, 75005, Paris, France

3. Sorbonne Université, Institut des Sciences du Calcul et des Données, 75005, Paris, France

4. Sorbonne Université, Laboratoire de Chimie Théorique, 75005, Paris, France

5. Sorbonne Université, Institut Universitaire de France, 75005, Paris, France

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

Funder

Natur og Univers, Det Frie Forskningsr?d

Institut Universitaire de France

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00721

Reference65 articles.

1. The Art of Molecular Dynamics Simulation

2. Correlations in the Motion of Atoms in Liquid Argon

3. Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

4. Protein-folding dynamics

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