RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology.

Ries, Benjamin; Rieder, Salomé; Rhiner, Clemens; Hünenberger, Philippe H; Riniker, Sereina

Ries, Benjamin; Rieder, Salomé; Rhiner, Clemens; Hünenberger, Philippe H; Riniker, Sereina.

Afiliação

Ries B; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich, 8093, Switzerland.
Rieder S; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich, 8093, Switzerland.
Rhiner C; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich, 8093, Switzerland.
Hünenberger PH; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich, 8093, Switzerland. phil@igc.phys.chem.ethz.ch.
Riniker S; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich, 8093, Switzerland. sriniker@ethz.ch.

J Comput Aided Mol Des ; 36(3): 175-192, 2022 03.

Article em En | MEDLINE | ID: mdl-35314898

Assuntos

Algoritmos; Simulação de Dinâmica Molecular; Entropia; Humanos; Termodinâmica

Palavras-chave

Free energy calculation; Molecular dynamics; Protein-ligand binding; Topology

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Algoritmos / 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: Algoritmos / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2022 Tipo de documento: Article