Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes).

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作者： Nathalia S V,Barbosa ^[1] ; Yong,Zhang ^[2] ; Eduardo R A,Lima ^[3] ; Frederico W,Tavares ^[1] ; Edward J,Maginn ^[4]

作者单位： Programa de Pós-graduação em Engenharia Química, Universidade do Estado do Rio de Janeiro, Rio de Janeiro, RJ, 20550-013, Brazil. ^[1] Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, 46556, USA. ^[2] Joint Center for Energy Storage Research, University of Notre Dame, Notre Dame, IN, 46556, USA. ^[3] Escola de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21941-909, Brazil. tavares@eq.ufrj.br. ^[4] Programa de Engenharia Química, COPPE, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21941-914, Brazil. tavares@eq.ufrj.br. ^[5] Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, 46556, USA. ed@nd.edu. ^[6] Joint Center for Energy Storage Research, University of Notre Dame, Notre Dame, IN, 46556, USA. ed@nd.edu. ^[7]

关键词 Dielectric constant General AMBER force field Glymes Transferability

DOI 10.1007/s00894-017-3355-3

PMID 28550376

发布时间 2018-11-13

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