An integrated effective fragment—polarizable continuum approach to solvation: Theory and application to glycine
نویسندگان
چکیده
منابع مشابه
A Combined Discrete/Continuum Solvation Model: Application to Glycine
A new solvation model that combines discrete and continuum descriptions of the solvent has been developed. The discrete solvent molecules are represented by effective fragment potentials (EFP), while the continuum is represented by the Onsager model. This (EFP+Onsager) model has been applied to the relative stabilities of the neutral and zwitterionic forms of glycine. Other supermolecule-contin...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2002
ISSN: 0021-9606
DOI: 10.1063/1.1433503