[gmx-users] Estimations of the drug's affinity

James Starlight jmsstarlight at gmail.com
Sun Apr 14 08:13:36 CEST 2013

Dear Gromacs users!

I wounder to know if it possible to simple estimate drug affinity by mean
of MD simulation? As I know the drug's property is based on the free energy
change of bound-unbound ligand. So It seems that Justin's tutorial (free
energy calculations) might be usefull if it would not be so routine for the
drugs ( in that workflow several coulombic-vdw interactions must be
uncoupled). Is there any more easily way to perform such calculations for
the typical small-drug compounds consisted of several non-covalent
interactions with the receptors ?


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