Confronting pitfalls of AI-augmented molecular dynamics using statistical physics.

Pant, Shashank; Smith, Zachary; Wang, Yihang; Tajkhorshid, Emad; Tiwary, Pratyush

Pant, Shashank; Smith, Zachary; Wang, Yihang; Tajkhorshid, Emad; Tiwary, Pratyush.

Afiliação

Pant S; NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, Department of Biochemistry, Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Smith Z; Biophysics Program, University of Maryland, College Park, Maryland 20742, USA.
Wang Y; Biophysics Program, University of Maryland, College Park, Maryland 20742, USA.
Tajkhorshid E; NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, Department of Biochemistry, Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Tiwary P; Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, USA.

J Chem Phys ; 153(23): 234118, 2020 Dec 21.

Article em En | MEDLINE | ID: mdl-33353347

Assuntos

Inteligência Artificial; Modelos Estatísticos; Simulação de Dinâmica Molecular; Peptídeos/química; Proteínas/química; Entropia; Ligantes; Conformação Proteica

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Peptídeos / Inteligência Artificial / Proteínas / Modelos Estatísticos / Simulação de Dinâmica Molecular Tipo de estudo: Risk_factors_studies Idioma: En Ano de publicação: 2020 Tipo de documento: Article

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