An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations.

Pickard, Frank C; König, Gerhard; Simmonett, Andrew C; Shao, Yihan; Brooks, Bernard R

Pickard, Frank C; König, Gerhard; Simmonett, Andrew C; Shao, Yihan; Brooks, Bernard R.

Afiliação

Pickard FC; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, 5635 Fishers Lane, T-900 Suite, Rockville, MD 20852, USA.
König G; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, 5635 Fishers Lane, T-900 Suite, Rockville, MD 20852, USA; Max Planck Institut für Kohlenforschung, 45470 Mülheim an der Ruhr, NRW, Germany.
Simmonett AC; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, 5635 Fishers Lane, T-900 Suite, Rockville, MD 20852, USA.
Shao Y; Department of Chemistry and Biochemistry University of Oklahoma Norman, OK 73019, USA.
Brooks BR; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, 5635 Fishers Lane, T-900 Suite, Rockville, MD 20852, USA.

Bioorg Med Chem ; 24(20): 4988-4997, 2016 10 15.

Article em En | MEDLINE | ID: mdl-27667551

Assuntos

Simulação de Dinâmica Molecular; Teoria Quântica; Estrutura Molecular

Palavras-chave

Hydration free energy calculations; Implicit solvent; Non-Boltzmann Bennett

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria Quântica / Simulação de Dinâmica Molecular Tipo de estudo: Guideline / Prognostic_studies Idioma: En Ano de publicação: 2016 Tipo de documento: Article

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