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In Silico Binding Free Energy Predictability by Using the Linear Interaction Energy (LIE) Method: Bromobenzimidazole CK2 Inhibitors as a Case Study

✍ Scribed by Bortolato, A.; Moro, S.


Book ID
111867014
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
237 KB
Volume
47
Category
Article
ISSN
0095-2338

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Recently a semiempirical method has been proposed by A ˚qvist et al. to calculate absolute and relative binding free energies. In this method, the absolute binding free energy of a ligand is estimated as , where V bound el and V bound vdw are the electrostatic and van der Waals interaction energie