Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures.

Waibl, Franz; Kraml, Johannes; Fernández-Quintero, Monica L; Loeffler, Johannes R; Liedl, Klaus R

Waibl, Franz; Kraml, Johannes; Fernández-Quintero, Monica L; Loeffler, Johannes R; Liedl, Klaus R.

Afiliação

Waibl F; Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria.
Kraml J; Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria.
Fernández-Quintero ML; Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria.
Loeffler JR; Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria.
Liedl KR; Department of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria. Klaus.Liedl@uibk.ac.at.

J Comput Aided Mol Des ; 36(2): 101-116, 2022 02.

Article em En | MEDLINE | ID: mdl-35031880

Assuntos

Tumores do Estroma Gastrointestinal; Entropia; Humanos; Solventes; Termodinâmica; Água

Palavras-chave

Free energy of solvation; Grid inhomogeneous solvation theory; Mixture; Salt; Salting-out; Solvation

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Tumores do Estroma Gastrointestinal Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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