On Tue, Aug 24, 2010, aneesh cna wrote:
>
> Thanks for your immediate reply. The organic molecule have two different
> moiety - one moiety have electrostatic interaction with DNA and the other
> one have hydrophobic interaction. I would like to quantify and compare these
> two types of interaction to check which one dominate over the other?
This is a very tough assignment. You might have to do what an experimentalist
would do: get three total interaction energies (one for the full ligand, and
one for each moiety), then do comparisons. You can try other approaches, but
think carefully about what you mean by "hydrophobic interaction".
....dac
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Received on Tue Aug 24 2010 - 10:00:03 PDT
