Re: [AMBER] pi-pi stacking interaction and hydrogen bonding with amber

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Tue, 17 Jul 2012 11:08:15 -0300

Take a look at those articles here:

http://www.ncbi.nlm.nih.gov/pubmed/17874150
http://onlinelibrary.wiley.com/doi/10.1002/jcc.20363/abstract

You are probably better off with the pi-pi interactions calculated by
Amber than a simple DFT calculation.

Best,
Gustavo Seabra
Professor Adjunto
Departamento de Química Fundamental
Universidade Federal de Pernambuco
Fone: +55-81-2126-7450


On Tue, Jul 17, 2012 at 5:42 AM, jit mukherjee <jitiitkgp.gmail.com> wrote:
> Thanks a lot. What's the case with pi-pi stacking interaction energy? I
> think,it is included in the VDW part of energy. Is there any way to
> calculate pi-pi interaction energy in AMBER?
> Regards,
> jit
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> AMBER mailing list
> AMBER.ambermd.org
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Received on Tue Jul 17 2012 - 07:30:03 PDT
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