Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem Size-Reference-Cited by-同舟云学术

Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem Size

Published:2020-12-07 Issue:1 Volume:17 Page:538-548
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Huix-Rotllant Miquel¹^ORCID,Ferré Nicolas¹^ORCID

Affiliation:

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

Funder

Agence Nationale de la Recherche

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c01075

Reference50 articles.

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

2. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

3. QM/MM: what have we learned, where are we, and where do we go from here?

4. QM/MM through the 1990s: The First Twenty Years of Method Development and Applications

5. QM/MM Methods for Biomolecular Systems

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