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Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.
Rieder, Salomé R; Ries, Benjamin; Schaller, Kay; Champion, Candide; Barros, Emilia P; Hünenberger, Philippe H; Riniker, Sereina.
Afiliação
  • Rieder SR; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
  • Ries B; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
  • Schaller K; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
  • Champion C; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
  • Barros EP; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
  • Hünenberger PH; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
  • Riniker S; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
J Chem Inf Model ; 62(12): 3043-3056, 2022 06 27.
Article em En | MEDLINE | ID: mdl-35675713
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Água / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2022 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: Água / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2022 Tipo de documento: Article