Subject: Re: CCL:Energy of Solvation for Proteins

From: [email-masked] (Joel Polowin)
Date: Tue, 12 Nov 96 10:39:51 -0500

> From: Charilaos Linaras <[email-masked]>
> Date: Fri, 8 Nov 1996 12:07:48 -0500 (EST)
> 
> 	I would like to have your suggestions on any existing
> 	programs for the calculation of the energy of solvation
> 	of proteins.

You can do this with any software that can calculate the energy of the
solvated structure (including our HyperChem software).  Calculate the
energy of the system, and save the file.  Then delete the protein and
calculate the energy of the solvent molecules; bring the file back, delete
the solvent, and calculate the energy of the protein without solvation.
The difference between the first value and the sum of the latter two is
the interaction energy between the protein and the solvent.

Joel

------------
Joel Polowin, Ph.D.   Manager, Scientific Support
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