ADL: Binding affinity contributions
#SK MAHASIN ALAM#
SKMA0001 at e.ntu.edu.sg
Fri Jun 28 00:08:16 PDT 2013
I am performing docking study of Cu-complex with G-quadruplex using Autodock Vina. For one of my lignads the calculated binding affinity is -7.5 kcal/mol.
(a Is it possible to know the contribulations of hydrophobic, hydrogen bonding etc to the calculated binding affinity in terms of energy, e.g., how much kcal/mol is contributed to -7.5 kcal/mol due to hydrogen bonding?
(b) what is the physical meaning of gauss1 and gauss2?
(c) Is Vina program considered the electrostatic interactions?
Thanks a lot for your kind helps and valuable time.
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