A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories.

Kokh, Daria B; Doser, Bernd; Richter, Stefan; Ormersbach, Fabian; Cheng, Xingyi; Wade, Rebecca C

Kokh, Daria B; Doser, Bernd; Richter, Stefan; Ormersbach, Fabian; Cheng, Xingyi; Wade, Rebecca C.

Afiliação

Kokh DB; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany.
Doser B; Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany.
Richter S; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany.
Ormersbach F; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany.
Cheng X; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany.
Wade RC; Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany.

J Chem Phys ; 153(12): 125102, 2020 Sep 28.

Article em En | MEDLINE | ID: mdl-33003755

Assuntos

Substâncias Macromoleculares/química; Simulação de Dinâmica Molecular; Proteínas/química; Ligantes; Aprendizado de Máquina

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas / Substâncias Macromoleculares / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2020 Tipo de documento: Article

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