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

[Diane Fournier]

Yes,

this looks like the force field application of the Hunter point-charge model (J. Am. Chem. Soc.;   1990; 112(14); 5525-5534). This force field could theoretically be used to model pi-stacking in proteins, as a more computationally economical procedure compared to QMMM. Unfortunately, I dont think it has been ported to Gromacs yet ...  

Diane


-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of andrea spitaleri
Sent: Thu 7/27/2006 6:26 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] does gromos force field can explain pi-pi interaction
 
> None of the MM force field can reproduce pi-pi interactions
> for the simple reason that the force field does not
> describe electrons explicitly !! That is the case for
> most of the interactions involving electrons !! 

What about XED forcefield??

An Evaluation of Force-Field Treatments of Aromatic Interactions
Chemistry - A European Journal
Volume 8, Issue 13 , Pages 2860 - 2867
Gianni Chessari, Dr. 1, Christopher A. Hunter, Prof. 1 *, Caroline M. R. Low, Dr. 2, Martin J. 
Packer, Dr. 1, Jeremy G. Vinter, Dr. 2, Cristiano Zonta

Regards

andrea


-- 
-------------------------------
Andrea Spitaleri
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)
http://biomolecularnmr.ihsr.dom/
-------------------------------

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