I have read a lot on this subject since I wanted to prove one such interaction myself (between inhibitor and enzyme).
Generally, authors who talk of such interaction never give proof using simulation, but use a simple geometric criteria (benzene rings are superposed in T-shape or face-to-face staggered configuration at a given distance) to describe them in crystal structures. For modeling, there are a few papers (beginning 1990s, not quite recent) which used a point charge model to model pi-pi stacking (Hunter-Saunders model). In this model, charges are distributed onto the hydrogens and in the middle of the benzene ring (with a dummy atom) and their results (geometry optimization) showed some similarity to experimental results seen in crystals. I can give you the references if you like. However, pi-pi interactions have some polarization component, and so they have been best modeled with quantum mechanics; this would involve doing a QMMM simulation. I have not seen yet a paper talking about QMMM simulation of pi-pi stacking (if somebody has seen one please give me the reference) I have also heard of polarizable force fields, but I don't know if they can model pi-stacking properly. If somebody has heard of a proven method of modeling pi-stacking, energy- and geometry-wise, I would also be very interested in it. Diane -----Original Message----- From: [EMAIL PROTECTED] on behalf of Wei Fu Sent: Wed 7/26/2006 11:44 AM To: gmx-users@gromacs.org Subject: [gmx-users] does gromos force field can explain pi-pi interaction 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 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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