Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators-Reference-Cited by-同舟云学术

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Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators

Published:2024-05-07 Issue:10 Volume:20 Page:4338-4349
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bonfrate Simone¹^ORCID,Ferré Nicolas¹^ORCID,Huix-Rotllant Miquel¹^ORCID

Affiliation:

1. Aix-Marseille Univ, CNRS, ICR, Marseille 13013, France

Funder

Agence Nationale de la Recherche

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00201

Reference120 articles.

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

2. QM/MM Methods for Biomolecular Systems

3. Calculations of electrostatic interactions in biological systems and in solutions

4. Classical Electrostatics in Biology and Chemistry

5. Roles of electrostatic interaction in proteins

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