Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host–Guest Affinity Predictions-Reference-Cited by-同舟云学术

Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host–Guest Affinity Predictions

Published:2022-08-12 Issue:17 Volume:62 Page:4162-4174
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

González Duván¹,Macaya Luis¹,Castillo-Orellana Carlos¹^ORCID,Verstraelen Toon²^ORCID,Vogt-Geisse Stefan¹,Vöhringer-Martinez Esteban¹^ORCID

Affiliation:

1. Departamento de Físico-Química, Facultad de Ciencias Químicas, Universidad de Concepción, 4070386 Concepción, Chile

2. Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnnarde 46, B-9052 Ghent, Belgium

Funder

Universiteit Gent

Fondo Nacional de Desarrollo Cient?fico y Tecnol?gico

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.2c00316

Reference71 articles.

1. Rigorous Free Energy Simulations in Virtual Screening

2. Predicting Binding Free Energies: Frontiers and Benchmarks

3. SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

4. Blind prediction of host–guest binding affinities: a new SAMPL3 challenge

5. Overview of the SAMPL6 host–guest binding affinity prediction challenge

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