[AMBER] Explicit and implicit n-octanol solvent

From: Eliac Brown <eliacbrown.yahoo.com>
Date: Tue, 15 Mar 2011 07:03:47 -0700 (PDT)

I was wondering if somebody worked on implicit octanol-GB model. Changing the dielectric constant (to ε=9.8629) in addition to the probe size (from 1.4 to 2.0) is enough to account for n-octanol in GB model.
As well, have anybody built a n-octanol solvent box?
I checked many papers but the are not talking from the technical point of view. And googling your archive was not helpful here.
If there is any another method to calculate logP, please let me know or direct me to a reference.
Any kind of help would be highly appreciated.
Thanks in advance


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Received on Tue Mar 15 2011 - 07:30:02 PDT
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