Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.

Stylianakis, Ioannis; Zervos, Nikolaos; Lii, Jenn-Huei; Pantazis, Dimitrios A; Kolocouris, Antonios

Stylianakis, Ioannis; Zervos, Nikolaos; Lii, Jenn-Huei; Pantazis, Dimitrios A; Kolocouris, Antonios.

Afiliación

Stylianakis I; Department of Medicinal Chemistry, Faculty of Pharmacy, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 15771, Athens, Greece.
Zervos N; Department of Medicinal Chemistry, Faculty of Pharmacy, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 15771, Athens, Greece.
Lii JH; Department of Chemistry, National Changhua University of Education, Changhua City, Taiwan.
Pantazis DA; Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany.
Kolocouris A; Department of Medicinal Chemistry, Faculty of Pharmacy, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 15771, Athens, Greece. ankol@pharm.uoa.gr.

J Comput Aided Mol Des ; 37(12): 607-656, 2023 12.

Article en En | MEDLINE | ID: mdl-37597063

Asunto(s)

Benchmarking; Programas Informáticos; Termodinámica; Conformación Molecular; Fenómenos Físicos

Palabras clave

B3LYP; Conformational energies; DLPNO-CCSD(T); Force fields; Organic molecules

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Programas Informáticos / Benchmarking Tipo de estudio: Prognostic_studies Idioma: En Revista: J Comput Aided Mol Des Asunto de la revista: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Año: 2023 Tipo del documento: Article País de afiliación: Grecia Pais de publicación: Países Bajos

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