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Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks.
Nebgen, Benjamin; Lubbers, Nicholas; Smith, Justin S; Sifain, Andrew E; Lokhov, Andrey; Isayev, Olexandr; Roitberg, Adrian E; Barros, Kipton; Tretiak, Sergei.
Afiliação
  • Nebgen B; Theoretical Division , Los Alamos National Laboratory , Los Alamos , New Mexico 87545 , United States.
  • Lubbers N; Theoretical Division , Los Alamos National Laboratory , Los Alamos , New Mexico 87545 , United States.
  • Smith JS; Theoretical Division , Los Alamos National Laboratory , Los Alamos , New Mexico 87545 , United States.
  • Sifain AE; Department of Chemistry , University of Florida , Gainesville , Florida 32611 , United States.
  • Lokhov A; Theoretical Division , Los Alamos National Laboratory , Los Alamos , New Mexico 87545 , United States.
  • Isayev O; Department of Physics and Astronomy , University of Southern California , Los Angeles , California 90037 , United States.
  • Roitberg AE; Theoretical Division , Los Alamos National Laboratory , Los Alamos , New Mexico 87545 , United States.
  • Barros K; UNC Eshelman School of Pharmacy University of North Carolina Chapel Hill , Chapel Hill , North Carolina 27599 , United States.
  • Tretiak S; Department of Chemistry , University of Florida , Gainesville , Florida 32611 , United States.
J Chem Theory Comput ; 14(9): 4687-4698, 2018 Sep 11.
Article em En | MEDLINE | ID: mdl-30064217
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Redes Neurais de Computação / Simulação de Dinâmica Molecular / Modelos Químicos Idioma: En Ano de publicação: 2018 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Redes Neurais de Computação / Simulação de Dinâmica Molecular / Modelos Químicos Idioma: En Ano de publicação: 2018 Tipo de documento: Article