Rapid non-empirical approaches for estimating relative binding free energies.
نویسندگان
چکیده
منابع مشابه
Estimating relative free energies from a single ensemble: Hydration free energies
The ability to determine the free energy of solvation for a number of small organic molecules with varying sizes and properties from the coordinate trajectory of a single simulation of a given reference state was investigated. The relative free energies were estimated from a single step perturbation using the perturbation formula. The reference state consisted of a cavity surrounded by solvent....
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ژورنال
عنوان ژورنال: Acta Biochimica Polonica
سال: 1995
ISSN: 1734-154X,0001-527X
DOI: 10.18388/abp.1995_4906