[gmx-users] Hydrophobic interactions

[David]

On Wed, 2002-10-16 at 16:45, ehab at biof.ufrj.br wrote:
> 
> Hi all,
> 
> I'm trying to get information about hydrophobic interactions between protein 
> residues and an inhibitor. I want to know which (or how much) residues are 
> interacting with the inhibitor in a distance ~4.0 angstrons. Anyone could help 
> me?
Consider just using the interaction energy. Define two groups for
protein and ligand.

Chec also work by Aqvist about Linear interaction energy
> Thanks in advance,
> Elza
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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