Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.

Olsson, Martin A; Söderhjelm, Pär; Ryde, Ulf

Olsson, Martin A; Söderhjelm, Pär; Ryde, Ulf.

Afiliação

Olsson MA; Department of Theoretical Chemistry, Lund University, Chemical Centre, P. O. Box 124, Lund, SE-221 00, Sweden.
Söderhjelm P; Department of Biophysical Chemistry, Lund University, Chemical Centre, P. O. Box 124, Lund, SE-221 00, Sweden.
Ryde U; Department of Theoretical Chemistry, Lund University, Chemical Centre, P. O. Box 124, Lund, SE-221 00, Sweden.

J Comput Chem ; 37(17): 1589-600, 2016 06 30.

Article em En | MEDLINE | ID: mdl-27117350

Palavras-chave

QM/MM free-energy perturbation; host-guest systems; ligand binding; non-Boltzmann Bennett acceptance ratio method; octa-acid host; quantum mechanics; semi-empirical methods; single-step exponential averaging

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Ano de publicação: 2016 Tipo de documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Ano de publicação: 2016 Tipo de documento: Article