Constant-pH simulations with the polarizable atomic multipole AMOEBA force field

Authors

Andrew C Thiel, University of Iowa
Matthew J Speranza, University of Iowa
Sanika Jadhav, University of Iowa
Lewis L Stevens, University of Iowa
Daniel K Unruh, University of Iowa
Pengyu Ren, University of Texas
Jay W Ponder, Washington University School of Medicine in St. Louis
Jana Shen, University of Maryland School of Pharmacy
Michael J Schnieders, University of Iowa

Journal

Journal of Chemical Theory and Computation

Publication Date

4-9-2024

Volume

20

Issue

7

First Page

2921

Last Page

2933

Document Type

Open Access Publication

DOI

10.1021/acs.jctc.3c01180

Rights and Permissions

Thiel AC, Speranza MJ, Jadhav S, Stevens LL, Unruh DK, Ren P, Ponder JW, Shen J, Schnieders MJ. Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field. J Chem Theory Comput. 2024 Apr 9;20(7):2921-2933. doi: 10.1021/acs.jctc.3c01180. Copyright © 2024 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0.

Recommended Citation

Thiel, Andrew C; Speranza, Matthew J; Jadhav, Sanika; Stevens, Lewis L; Unruh, Daniel K; Ren, Pengyu; Ponder, Jay W; Shen, Jana; and Schnieders, Michael J, "Constant-pH simulations with the polarizable atomic multipole AMOEBA force field." Journal of Chemical Theory and Computation. 20, 7. 2921 - 2933. (2024).
https://digitalcommons.wustl.edu/oa_4/3691

Additional Links

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