Searching for a Reliable Density Functional for Molecule-Environment Interactions, Found B97M-V/def2-mTZVP.

Drug Design Gene-Environment Interaction Solvents

Journal

The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903

Informations de publication

Date de publication:
21 Apr 2022
Historique:
pubmed: 8 4 2022
medline: 23 4 2022
entrez: 7 4 2022
Statut: ppublish

Résumé

In the present study, we have examined density functional theory methods for the calculation of the interaction energy between a small molecule and its environment. For simple systems such as a neutral solute in a neutral solvent, good accuracy can be attained using low-cost "3c" methods, in particular r

Identifiants

DOI: 10.1021/acs.jpca.2c02032 PMID: 35390254
pubmed: 35390254
doi: 10.1021/acs.jpca.2c02032
doi:

Substances chimiques

Solvents 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

2397-2406

Auteurs

Bun Chan (B)

Graduate School of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki 852-8521, Japan.
ORCID: 0000-0002-0082-5497

William Dawson (W)

RIKEN Center for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe 650-0047, Japan.
ORCID: 0000-0003-4480-8565

Takahito Nakajima (T)

RIKEN Center for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe 650-0047, Japan.
ORCID: 0000-0002-0229-3666

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Classifications MeSH

questionsmedicales.fr › Techniques d'investigation › Développement de médicament › Découverte de médicament › Conception de médicament › Searching for a Reliable Density Functional...
questionsmedicales.fr › Phénomènes génétiques › Phénotype › Interaction entre gènes et environnement › Searching for a Reliable Density Functional...
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Solvants › Searching for a Reliable Density Functional...