[AMBER] GB parameters for Octane

From: Eliac Brown <eliacbrown.yahoo.com>
Date: Sat, 12 Mar 2011 10:10:49 -0800 (PST)

I am trying to calculate the logP for my ligand using GB/SA model as been described in a couple of papers.
I will calculate the Gsolv/w and Gsolv/oct using GBSA model. The problem is that changing the dielectric constant to 1.9406 is enough to study the effect of octane solvent, or do I have to change other parameters such as alpha and beta?
If there is another way you would recommend to calcualte the logP for my ligands, I would appreciate that.
Thanks in advance


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Received on Sat Mar 12 2011 - 10:30:04 PST
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