Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.
J Comput Aided Mol Des
; 33(10): 905-912, 2019 10.
Article
em En
| MEDLINE
| ID: mdl-31637566
ABSTRACT
The molecular solvation theory in the form of the Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko-Hirata (KH) closure relation is benchmarked for use with dimethyl sulfoxide (DMSO) as solvent for (bio)-chemical simulation within the framework of integral equation formalism. Several force field parameters have been tested to correctly reproduce solvation free energy in DMSO, ion solvation in DMSO, and DMSO coordination prediction. Our findings establish a united atom (UA) type parameterization as the best model of DMSO for use in 3D-RISM-KH theory based calculations.
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Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Solventes
/
Algoritmos
/
Computação Matemática
/
Dimetil Sulfóxido
/
Simulação de Dinâmica Molecular
/
Modelos Teóricos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Comput Aided Mol Des
Assunto da revista:
BIOLOGIA MOLECULAR
/
ENGENHARIA BIOMEDICA
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
Canadá