DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs.

Moreno, David; Zivanovic, Sanja; Colizzi, Francesco; Hospital, Adam; Aranda, Juan; Soliva, Robert; Orozco, Modesto

Moreno, David; Zivanovic, Sanja; Colizzi, Francesco; Hospital, Adam; Aranda, Juan; Soliva, Robert; Orozco, Modesto.

Afiliação

Moreno D; Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Baldiri Reixac, 10, 08028 Barcelona, Spain.
Zivanovic S; Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Baldiri Reixac, 10, 08028 Barcelona, Spain.
Colizzi F; Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Baldiri Reixac, 10, 08028 Barcelona, Spain.
Hospital A; Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Baldiri Reixac, 10, 08028 Barcelona, Spain.
Aranda J; Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Baldiri Reixac, 10, 08028 Barcelona, Spain.
Soliva R; Nostrum Biodiscovery, Nexus II Building, Barcelona 08034, Spain.
Orozco M; Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Baldiri Reixac, 10, 08028 Barcelona, Spain.

J Chem Theory Comput ; 16(10): 6598-6608, 2020 Oct 13.

Article em En | MEDLINE | ID: mdl-32856910

Assuntos

Automação; Ensaios de Triagem em Larga Escala; Preparações Farmacêuticas/química; Calibragem; Teoria da Densidade Funcional; Simulação de Dinâmica Molecular

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Automação / Preparações Farmacêuticas / Ensaios de Triagem em Larga Escala Idioma: En Ano de publicação: 2020 Tipo de documento: Article

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