Anncolvar: Approximation of Complex Collective Variables by Artificial Neural Networks for Analysis and Biasing of Molecular Simulations.

Trapl, Dalibor; Horvacanin, Izabela; Mareska, Vaclav; Ozcelik, Furkan; Unal, Gozde; Spiwok, Vojtech

Trapl, Dalibor; Horvacanin, Izabela; Mareska, Vaclav; Ozcelik, Furkan; Unal, Gozde; Spiwok, Vojtech.

Afiliação

Trapl D; Department of Biochemistry and Microbiology, University of Chemistry and Technology in Prague, Prague, Czechia.
Horvacanin I; Department of Biochemistry and Microbiology, University of Chemistry and Technology in Prague, Prague, Czechia.
Mareska V; Faculty of Science, University of Zagreb, Zagreb, Croatia.
Ozcelik F; Department of Biochemistry and Microbiology, University of Chemistry and Technology in Prague, Prague, Czechia.
Unal G; Computer Engineering Department, Istanbul Technical University, Istanbul, Turkey.
Spiwok V; Computer Engineering Department, Istanbul Technical University, Istanbul, Turkey.

Front Mol Biosci ; 6: 25, 2019.

Article em En | MEDLINE | ID: mdl-31058167

Palavras-chave

collective variables; free energy simulations; metadynamics; molecular dynamics simulation; neural networks

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: Front Mol Biosci Ano de publicação: 2019 Tipo de documento: Article

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