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]

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From: "C.F. Matta" <[email-masked]>
Date: Wed, 2 Aug 2000 10:46:39 -0400 (EDT)

Hi Dr. Pedersen,

Have a look to our recent publication (which will be followed by 2 papers
probably this year):

Matta,C.F. and Bader, R.F.W. "An Atoms-In-Molecules Study of the
Genetically-Encoded Amino Acids: I.  Effects of Conformation and of
Tautomerization on Geometric, Atomic, and Bond Properties".  
PROTEINS: Structure, Function and Genetics Vol.40: 310-329 (2000).

You may find answers to your questions.

Take care.

Cherif
___________________________________________________________________________

  Cherif F. Matta                         tel. (905) 525-9140 ext. 22502
  Chemistry Department                    fax  (905) 522-2509
  McMaster University
_______________________
  Hamilton, Ontario, CANADA L8S 4M1.                | "Choice not chance
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 Member of the Board of Governors of the University |  destiny". Anonymous
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