Accurate p<i>K</i><sub>a</sub> Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values-Reference-Cited by-同舟云学术

Accurate pK_a Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values

Published:2022-09-15 Issue:38 Volume:126 Page:7321-7330
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Zuchniarz Joshua¹,Liu Yu¹,Li Chenghan¹,Voth Gregory A.¹^ORCID

Affiliation:

1. Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, United States

Funder

Office of Naval Research

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.2c04899

Reference47 articles.

1. Molecular Dynamics Simulation for All

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4. ReaxFF: A Reactive Force Field for Hydrocarbons

5. The ReaxFF reactive force-field: development, applications and future directions

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