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Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes.
Hudson, Phillip S; White, Justin K; Kearns, Fiona L; Hodoscek, Milan; Boresch, Stefan; Lee Woodcock, H.
Afiliação
  • Hudson PS; Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., CHE205, Tampa, FL 33620-5250, USA.
  • White JK; Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., CHE205, Tampa, FL 33620-5250, USA.
  • Kearns FL; Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., CHE205, Tampa, FL 33620-5250, USA.
  • Hodoscek M; Center for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
  • Boresch S; Department of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Währingerstraße 17, A-1090 Vienna, Austria.
  • Lee Woodcock H; Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., CHE205, Tampa, FL 33620-5250, USA. Electronic address: hlw@usf.edu.
Biochim Biophys Acta ; 1850(5): 944-953, 2015 May.
Article em En | MEDLINE | ID: mdl-25239198
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Algoritmos / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2015 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Algoritmos / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2015 Tipo de documento: Article