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Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study.
Siddiqui, Gohar Ali; Stebani, Julia A; Wragg, Darren; Koutsourelakis, Phaedon-Stelios; Casini, Angela; Gagliardi, Alessio.
Afiliação
  • Siddiqui GA; Professorship of Simulation of Nanosystems for Energy Conversion Department of Electrical and Computer Engineering School of Computation, Information and Technology, Technical University of Munich (TUM), Hans-Piloty-Str. 1, 85748, Garching b. München, Germany.
  • Stebani JA; Chair of Medicinal and Bioinorganic Chemistry Department of Chemistry, School of Natural Sciences, Technical University of Munich (TUM), Lichtenbergstr. 4, 85748, Garching b. München, Germany.
  • Wragg D; Chair of Medicinal and Bioinorganic Chemistry Department of Chemistry, School of Natural Sciences, Technical University of Munich (TUM), Lichtenbergstr. 4, 85748, Garching b. München, Germany.
  • Koutsourelakis PS; Professorship for Data-driven Materials Modeling School of Engineering and Design, Technical University of Munich (TUM), Boltzmannstr. 15, 85748, Garching b. München, Germany.
  • Casini A; Chair of Medicinal and Bioinorganic Chemistry Department of Chemistry, School of Natural Sciences, Technical University of Munich (TUM), Lichtenbergstr. 4, 85748, Garching b. München, Germany.
  • Gagliardi A; Professorship of Simulation of Nanosystems for Energy Conversion Department of Electrical and Computer Engineering School of Computation, Information and Technology, Technical University of Munich (TUM), Hans-Piloty-Str. 1, 85748, Garching b. München, Germany.
Chemistry ; 29(62): e202302375, 2023 Nov 08.
Article em En | MEDLINE | ID: mdl-37555841
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / Aprendizado de Máquina Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / Aprendizado de Máquina Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article