Binding Free Energy Calculation of Small Molecules to Rna with Multiple Binding Poses
نویسندگان
چکیده
منابع مشابه
How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations
Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conforma...
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ژورنال
عنوان ژورنال: Journal of Computer Chemistry, Japan
سال: 2015
ISSN: 1347-1767,1347-3824
DOI: 10.2477/jccj.2015-0029