Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface-Reference-Cited by-同舟云学术

Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

Published:2021-09-01 Issue:9 Volume:17 Page:5759-5765
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

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, University of Chicago, Chicago, Illinois 60637, United States

Funder

Basic Energy Sciences

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.1c00609

Reference42 articles.

1. Voltage-Gated Proton Channels and Other Proton Transfer Pathways

2. Chance and design—Proton transfer in water, channels and bioenergetic proteins

3. Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations

4. The Curious Case of the Hydrated Proton

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