An Alternative to Conventional &#955;-Intermediate States in Alchemical Free Energy Calculations: &#955;-Enveloping Distribution Sampling.

König, Gerhard; Glaser, Nina; Schroeder, Benjamin; Kubincová, Alzbeta; Hünenberger, Philippe H; Riniker, Sereina

An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling.

König, Gerhard; Glaser, Nina; Schroeder, Benjamin; Kubincová, Alzbeta; Hünenberger, Philippe H; Riniker, Sereina.

Afiliación

König G; Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
Glaser N; Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
Schroeder B; Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
Kubincová A; Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
Hünenberger PH; Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
Riniker S; Laboratory of Physical Chemistry, Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.

J Chem Inf Model ; 60(11): 5407-5423, 2020 11 23.

Article en En | MEDLINE | ID: mdl-32794763

Asunto(s)

Agua; Solventes; Termodinámica

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Agua Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Suiza

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