Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.

Pirojsirikul, Teerapong; Götz, Andreas W; Weare, John; Walker, Ross C; Kowalski, Karol; Valiev, Marat

Pirojsirikul, Teerapong; Götz, Andreas W; Weare, John; Walker, Ross C; Kowalski, Karol; Valiev, Marat.

Afiliação

Pirojsirikul T; Department of Chemistry and Biochemistry, University of California San Diego, 9500 Gilman Drive, La Jolla, California, 92093.
Götz AW; San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Drive, La Jolla, California, 92093.
Weare J; Department of Chemistry and Biochemistry, University of California San Diego, 9500 Gilman Drive, La Jolla, California, 92093.
Walker RC; Department of Chemistry and Biochemistry, University of California San Diego, 9500 Gilman Drive, La Jolla, California, 92093.
Kowalski K; GlaxoSmithKline, 1250 S. Collegeville Road, Collegeville, Pennsylvania, 19426.
Valiev M; Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P. O. Box 999, Richland, Washington, 99352.

J Comput Chem ; 38(18): 1631-1639, 2017 07 05.

Article em En | MEDLINE | ID: mdl-28470855

Assuntos

Teoria da Densidade Funcional; Proteínas de Fluorescência Verde/química; Teoria Quântica; Soluções; Água/química

Palavras-chave

AMBER; CCSD(T); Nwchem; QM/MM; excited states; green fluorescent protein; solvation

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria Quântica / Proteínas de Fluorescência Verde / Teoria da Densidade Funcional Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2017 Tipo de documento: Article

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