Subject: Ab-initio charges for blocked amino-acids

From: Jan Torleif Pedersen <[email-masked]>
Date: Wed, 2 Aug 2000 11:55:24 +0200

Greetings CCLers,

I am looking for a set of state-of-the-art partial charges for blocked
amino-acids, derived using ab-initio methods. That is
N-acetyl-C-aminomethyl-amino-acids. Preferentially for a number of low
energy conformations.

If anybody is in possession of such a database for the 20 aminoacids or
could point me in the direction of some recent publication I would be
greaful. Also I would be interested in knowing what the best type of
ab-initio method would give me the best answer in case I should attempt to
make the calculations myself.

	Regards

Dr. Jan Torleif Pedersen
Dep. Computational Chemistry
H. Lundbeck A/S
Ottiliavej 9
DK-2000 Valby - Copenhagen
DENMARK

phone : +45 36 44 24 25 ext 2887
FAX : +45 36 30 13 85
email : [email-masked]