Rational Design of Nonbonded Point Charge Models for Highly Charged Metal Cations with Lennard-Jones 12-6 Potential.

Zhang, Yongguang; Jiang, Yang; Qiu, Yejie; Zhang, Haiyang

Zhang, Yongguang; Jiang, Yang; Qiu, Yejie; Zhang, Haiyang.

Afiliação

Zhang Y; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China.
Jiang Y; Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania 16802, United States.
Qiu Y; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China.
Zhang H; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China.

J Chem Inf Model ; 61(9): 4613-4629, 2021 09 27.

Article em En | MEDLINE | ID: mdl-34467756

Assuntos

Metais; Água; Cátions; Entropia; Termodinâmica

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Água / Metais Tipo de estudo: Prognostic_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: China

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