QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach-Reference-Cited by-同舟云学术

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QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach

Published:2022-02-25 Issue:6 Volume:62 Page:1510-1524
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

López Roberto¹,Díaz Natalia²^ORCID,Francisco Evelio²^ORCID,Martín-Pendás Angel²^ORCID,Suárez Dimas²^ORCID

Affiliation:

1. Departamento de Química y Física Aplicadas, Universidad de León, Facultad de Biología, Campus de Vegazana s/n, 24071 León (Castilla y León), Spain

2. Departamento de Química Física y Analítica, Universidad de Oviedo, Facultad de Química, Julián Clavería 8, 33006 Oviedo (Asturias), Spain

Funder

Ministerio de Ciencia e Innovaci?n

Fundaci?n para el Fomento en Asturias de la Investigaci?n Cient?fica Aplicada y la Tecnolog?a

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.1c01372

Reference66 articles.

1. Mixed Quantum Mechanics/Molecular Mechanics Scoring Function To Predict Protein−Ligand Binding Affinity

2. Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods

3. ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

4. Paramfit: Automated optimization of force field parameters for molecular dynamics simulations

5. AMOEBA+ Classical Potential for Modeling Molecular Interactions

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3. Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors;Nature Communications;2024-05-21

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

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