Polarizable Water Potential Derived from a Model Electron Density-Reference-Cited by-同舟云学术

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Polarizable Water Potential Derived from a Model Electron Density

Published:2021-10-26 Issue:11 Volume:17 Page:7056-7084
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rackers Joshua A.¹²^ORCID,Silva Roseane R.¹,Wang Zhi³,Ponder Jay W.³⁴^ORCID

Affiliation:

1. Program in Computational & Molecular Biophysics, Washington University School of Medicine, Saint Louis, Missouri 63110, United States

2. Center for Computing Research, Sandia National Laboratories, Albuquerque, New Mexico 87123, United States

3. Department of Chemistry, Washington University in Saint Louis, Saint Louis, Missouri 63130, United States

4. Department of Biochemistry & Molecular Biophysics, Washington University School of Medicine, Saint Louis, Missouri 63110, United States

Funder

U.S. Department of Energy

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00628

Reference124 articles.

1. A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions

2. Improved simulation of liquid water by molecular dynamics

3. Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water

4. Interaction Models for Water in Relation to Protein Hydration

5. Polarizable Water Model for the Coarse-Grained MARTINI Force Field

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2. A new method to calculate broadband dielectric spectra of solvents from molecular dynamics simulations demonstrated with polarizable force fields;The Journal of Chemical Physics;2024-08-12

3. A Polarizable QM/MM Model That Combines the State-Averaged CASSCF and AMOEBA Force Field for Photoreactions in Proteins;Journal of Chemical Theory and Computation;2024-08-01

4. Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond;The Journal of Physical Chemistry Letters;2024-06-20

5. Ambiguities in Decomposing Molecular Polarizability into Atomic Charge Flow and Induced Dipole Contributions;The Journal of Physical Chemistry A;2024-05-14

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