QM/CG-MM: Systematic Embedding of Quantum Mechanical Systems in a Coarse-Grained Environment with Accurate Electrostatics-Reference-Cited by-同舟云学术

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QM/CG-MM: Systematic Embedding of Quantum Mechanical Systems in a Coarse-Grained Environment with Accurate Electrostatics

Published:2024-07-17 Issue:29 Volume:128 Page:6061-6071
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Teng Da¹^ORCID,Mironenko Alexander V.¹²^ORCID,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

2. Department of Chemical and Biomolecular Engineering, University of Illinois Urbana−Champaign, Urbana, Illinois 61801, United States

Funder

NIH Office of the Director

Camille and Henry Dreyfus Foundation

Office of Naval Research

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c02906

Reference65 articles.

1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

2. Modelling Enzymatic Mechanisms with QM/MM Approaches: Current Status and Future Challenges

3. QM/MM Methods for Biomolecular Systems

4. Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel

5. Understanding the essential proton-pumping kinetic gates and decoupling mutations in cytochrome c oxidase

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