A Large-Scale Test of Free-Energy Simulation Estimates of Protein–Ligand Binding Affinities
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چکیده
منابع مشابه
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities
We have performed a large-scale test of alchemical perturbation calculations with the Bennett acceptance-ratio (BAR) approach to estimate relative affinities for the binding of 107 ligands to 10 different proteins. Employing 20-Å truncated spherical systems and only one intermediate state in the perturbations, we obtain an error of less than 4 kJ/mol for 54% of the studied relative affinities a...
متن کاملA Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding
We have performed a large-scale test of alchemical perturbation calculations with the Bennett acceptance-ratio (BAR) approach to estimate relative affinities for the binding of 107 ligands to 10 different proteins. Employing 20Å truncated spherical systems and only one intermediate state in the perturbations, we obtain an error of less than 4 kJ/mol for 54% of the studied relative affinities an...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2014
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci5004027