dear amber users,
I am performing a MD simulation by using amber.A fatty acid(oleic acid) binds to the protein I'm working on.Now I wanna to determine the charge state of the fatty acid.some literatures recommend a shift-of-pka calculation of the carboxylate group of the fatty acid by using DELPHI.But I don't know how to perform such a calculation in detail.
Can anyone tell me the procedure of calculation? the more detailed ,the better.
Thank you in advance.
best regards
2004-02-23
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Received on Mon Feb 23 2004 - 13:53:00 PST
