Path-Integral Method for Predicting Relative Binding Affinities of Protein−Ligand Complexes
نویسندگان
چکیده
منابع مشابه
Path-integral method for predicting relative binding affinities of protein-ligand complexes.
We present a novel approach for computing biomolecular interaction binding affinities based on a simple path integral solution of the Fokker-Planck equation. Computing the free energy of protein-ligand interactions can expedite structure-based drug design. Traditionally, the problem is seen through the lens of statistical thermodynamics. The computations can become, however, prohibitively long ...
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ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 2009
ISSN: 0002-7863,1520-5126
DOI: 10.1021/ja807460s