An Efficient Path Classification Algorithm Based on Variational Autoencoder to Identify Metastable Path Channels for Complex Conformational Changes.

Qiu, Yunrui; O'Connor, Michael S; Xue, Mingyi; Liu, Bojun; Huang, Xuhui

Qiu, Yunrui; O'Connor, Michael S; Xue, Mingyi; Liu, Bojun; Huang, Xuhui.

Afiliação

Qiu Y; Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States.
O'Connor MS; Biophysics Graduate Program, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States.
Xue M; Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States.
Liu B; Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States.
Huang X; Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States.

J Chem Theory Comput ; 19(14): 4728-4742, 2023 Jul 25.

Article em En | MEDLINE | ID: mdl-37382437

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Estados Unidos

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