Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis-Reference-Cited by-同舟云学术

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Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis

Published:2023-01-20 Issue:3 Volume:63 Page:882-897
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Pérez-Barcia Álvaro¹,Cárdenas Gustavo²,Nogueira Juan J.²³^ORCID,Mandado Marcos¹^ORCID

Affiliation:

1. Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s\n, ES-36310-Vigo, Galicia, Spain

2. Department of Chemistry, Universidad Autónoma de Madrid, 28049, Madrid, Spain

3. Institute for Advanced Research in Chemistry (IAdChem), Universidad Autónoma de Madrid, 28049Madrid, Spain

Funder

Comunidad de Madrid

Ministerio de Ciencia e Innovaci??n

Xunta de Galicia

Universidade de Vigo

Universidade de Vigo/CISUG

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01184

Reference80 articles.

1. Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites

2. On the Truncation of Long-Range Electrostatic Interactions in DNA

3. Long-range electrostatic interactions significantly modulate the affinity of dynein for microtubules

4. Long- and Short-Range Electrostatic Interactions Affect the Rheology of Highly Concentrated Antibody Solutions

5. When do short-range atomistic machine-learning models fall short?

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1. Toward a numerically efficient description of bulk-solvated anionic states;The Journal of Chemical Physics;2024-07-15

2. QM/MM-Based Energy Decomposition Analysis Method for Large Systems;The Journal of Physical Chemistry A;2024-04-30

3. Computer Modeling of the Mechanisms of Enzymatic Reactions: Lessons from 20 Years of Practice;Moscow University Chemistry Bulletin;2024-04

4. Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations;The Journal of Chemical Physics;2024-04-01

5. COMPUTER MODELING OF THE MECHANISMS OF ENZYMATIC REACTIONS: LESSONS FROM 20 YEARS OF PRACTICE;Lomonosov chemistry journal;2024-02-26

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