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Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations.
Raghavan, Bharath; Paulikat, Mirko; Ahmad, Katya; Callea, Lara; Rizzi, Andrea; Ippoliti, Emiliano; Mandelli, Davide; Bonati, Laura; De Vivo, Marco; Carloni, Paolo.
Afiliação
  • Raghavan B; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.
  • Paulikat M; Department of Physics, RWTH Aachen University, Aachen 52074, Germany.
  • Ahmad K; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.
  • Callea L; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.
  • Rizzi A; Department of Earth and Environmental Sciences, University of Milano-Bicocca, Piazza della Scienza 1, 20126 Milan, Italy.
  • Ippoliti E; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.
  • Mandelli D; Atomistic Simulations, Italian Institute of Technology, Genova 16163, Italy.
  • Bonati L; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.
  • De Vivo M; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.
  • Carloni P; Department of Earth and Environmental Sciences, University of Milano-Bicocca, Piazza della Scienza 1, 20126 Milan, Italy.
J Chem Inf Model ; 63(12): 3647-3658, 2023 06 26.
Article em En | MEDLINE | ID: mdl-37319347
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2023 Tipo de documento: Article
Texto completo
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XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2023 Tipo de documento: Article