QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations.

Ojha, Anupam Anand; Votapka, Lane William; Amaro, Rommie Elizabeth

Ojha, Anupam Anand; Votapka, Lane William; Amaro, Rommie Elizabeth.

Afiliação

Ojha AA; Department of Chemistry and Biochemistry, University of California San Diego La Jolla California 92093 USA.
Votapka LW; Department of Chemistry and Biochemistry, University of California San Diego La Jolla California 92093 USA.
Amaro RE; Department of Molecular Biology, University of California San Diego La Jolla California 92093 USA ramaro@ucsd.edu.

Chem Sci ; 14(45): 13159-13175, 2023 Nov 22.

Article em En | MEDLINE | ID: mdl-38023523

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Chem Sci Ano de publicação: 2023 Tipo de documento: Article