Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge.

Metcalf, Derek P; Jiang, Andy; Spronk, Steven A; Cheney, Daniel L; Sherrill, C David

Metcalf, Derek P; Jiang, Andy; Spronk, Steven A; Cheney, Daniel L; Sherrill, C David.

Afiliação

Metcalf DP; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States.
Jiang A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States.
Spronk SA; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, United States.
Cheney DL; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, United States.
Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States.

J Chem Inf Model ; 61(1): 115-122, 2021 01 25.

Article em En | MEDLINE | ID: mdl-33326247

Assuntos

Elétrons; Redes Neurais de Computação; Quimioinformática; Aprendizado de Máquina; Simulação de Dinâmica Molecular

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Redes Neurais de Computação / Elétrons Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos

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