Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
نویسندگان
چکیده
منابع مشابه
Redox potentials and acidity constants from density functional theory based molecular dynamics.
CONSPECTUS: All-atom methods treat solute and solvent at the same level of electronic structure theory and statistical mechanics. All-atom computation of acidity constants (pKa) and redox potentials is still a challenge. In this Account, we review such a method combining density functional theory based molecular dynamics (DFTMD) and free energy perturbation (FEP) methods. The key computational ...
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ژورنال
عنوان ژورنال: Accounts of Chemical Research
سال: 2014
ISSN: 0001-4842,1520-4898
DOI: 10.1021/ar500268y