AMBER Archive (2003)

Subject: pi-pi in AMBER

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Tue Jan 21 2003 - 11:53:27 CST

Dear AMBER community,
I collected that even non-polarizable AMBER can correctly account for the
energetics of stacking and
T-shape pi-pi interactions between benzene and toluene dimers (chipot et al,
JACS 1996).

Does someone know whether this holds for the "contact" interaction only or
"solvent-separated" as well?
I'd like to know whether two phenylalanines can " feel" each other in MD in
AMBER when they are separated
by a layer of waters.

Thanks.

Regards,

    Martin Lepsik