Dear all,
I would like to know if there is some way to characterize the pi-pi
interactions between a ligand and DNA base using cpptraj. Basically I would
like to see the percentage occupancy of a particular pi-pi stacking
interaction. Kindly comment on the same.
Additional query: In connection with the above, how could we find the
stacking energy between the ligand and the nucleobase? I am aware of the QM
calculations, but can something similar to the LIE be used for the
calculation of the same?
Thank you in advance.
Regards,
Sruthi Sudhakar
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Received on Mon Feb 28 2022 - 04:00:02 PST
