[gmx-users] does gromos force field can explain pi-pi interaction

[David van der Spoel]

Wei Fu wrote:
> Dear gmx users,
> 
>     My simulation shows that the aromatic ring of ligand forms stacking
> pi-pi interaction with the side chain of Phe of receptor during MD
> simulation.
> One reviewer of my manuscript questions that such pi-pi interaction can
> not accurately accounted for by the employed force field.  
> 
> I do not know how to answer this question, any idea is highly appreciated!
> 
> Linda
> 

which gromos force field did you use?
the recent ones (96+) have explicit hydrogens on the sidechains and 
hence they can form these quadrupolr interactions. You can probably not 
claim quantitative accuracy and unfortunately I don't think there is any 
objective test of this feature of the force field.

> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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