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Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning.
Bennett, W F Drew; He, Stewart; Bilodeau, Camille L; Jones, Derek; Sun, Delin; Kim, Hyojin; Allen, Jonathan E; Lightstone, Felice C; Ingólfsson, Helgi I.
Afiliação
  • Bennett WFD; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
  • He S; Global Security Computing Applications, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
  • Bilodeau CL; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
  • Jones D; Global Security Computing Applications, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
  • Sun D; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
  • Kim H; Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
  • Allen JE; Global Security Computing Applications, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
  • Lightstone FC; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
  • Ingólfsson HI; Biochemical and Biophysical Systems Group, Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California, United States.
J Chem Inf Model ; 60(11): 5375-5381, 2020 11 23.
Article em En | MEDLINE | ID: mdl-32794768
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / Aprendizado Profundo Tipo de estudo: Prognostic_studies / Risk_factors_studies Limite: Humans Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Estados Unidos
Texto completo
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PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / Aprendizado Profundo Tipo de estudo: Prognostic_studies / Risk_factors_studies Limite: Humans Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Estados Unidos