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MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations.
Raghavan, Bharath; Schackert, Florian K; Levy, Andrea; Johnson, Sophia K; Ippoliti, Emiliano; Mandelli, Davide; Olsen, Jógvan Magnus Haugaard; Rothlisberger, Ursula; 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.
  • Schackert FK; Department of Physics, RWTH Aachen University, Aachen 52074, Germany.
  • Levy A; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.
  • Johnson SK; Department of Physics, RWTH Aachen University, Aachen 52074, Germany.
  • Ippoliti E; Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
  • Mandelli D; Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
  • Olsen JMH; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.
  • Rothlisberger U; Computational Biomedicine, Institute of Advanced Simulations IAS-5/Institute for Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52428, Germany.
  • Carloni P; DTU Chemistry, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
J Chem Inf Model ; 63(5): 1406-1412, 2023 03 13.
Article em En | MEDLINE | ID: mdl-36811959
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Teoria Quântica / Software Limite: Humans Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Alemanha País de publicação: Estados Unidos
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Teoria Quântica / Software Limite: Humans Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Alemanha País de publicação: Estados Unidos