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Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations.
Kadaoluwa Pathirannahalage, Sachini P; Meftahi, Nastaran; Elbourne, Aaron; Weiss, Alessia C G; McConville, Chris F; Padua, Agilio; Winkler, David A; Costa Gomes, Margarida; Greaves, Tamar L; Le, Tu C; Besford, Quinn A; Christofferson, Andrew J.
Afiliação
  • Kadaoluwa Pathirannahalage SP; School of Science, RMIT University, Melbourne, Victoria 3000, Australia.
  • Meftahi N; Laboratoire de Chimie, Ecole Normale Supérieure de Lyon, CNRS, Lyon 69342, France.
  • Elbourne A; ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, Victoria 3000, Australia.
  • Weiss ACG; School of Science, RMIT University, Melbourne, Victoria 3000, Australia.
  • McConville CF; Leibniz-Institut für Polymerforschung e.V., Hohe Straße 6, 01069 Dresden, Germany.
  • Padua A; School of Science, RMIT University, Melbourne, Victoria 3000, Australia.
  • Winkler DA; Institute for Frontier Materials, Deakin University, Geelong, Victoria 3220, Australia.
  • Costa Gomes M; Laboratoire de Chimie, Ecole Normale Supérieure de Lyon, CNRS, Lyon 69342, France.
  • Greaves TL; School of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, Victoria 3086, Australia.
  • Le TC; Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia.
  • Besford QA; School of Pharmacy, University of Nottingham, Nottingham NG7 2QL, U.K.
  • Christofferson AJ; Laboratoire de Chimie, Ecole Normale Supérieure de Lyon, CNRS, Lyon 69342, France.
J Chem Inf Model ; 61(9): 4521-4536, 2021 09 27.
Article em En | MEDLINE | ID: mdl-34406000
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Água / Simulação de Dinâmica Molecular Idioma: En Revista: J Chem Inf Model Ano de publicação: 2021 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Água / Simulação de Dinâmica Molecular Idioma: En Revista: J Chem Inf Model Ano de publicação: 2021 Tipo de documento: Article