Subject: peptide confirmational search

From: "Anil C. Nair" <[email-masked]>
Date: Mon, 20 Sep 1999 11:58:23 -0700

Dear all,

I have a set 10-15 peptide molecules (with +AH4-10 aminoacid residues). I
would like to generate all possible low energy conformations. I shall
appreciate your suggestion regarding the best suitable software
(insightII, sybyl, cerius2, spartan etc.) to do this.

Also what is the best option to do the conformational search? Is it
important to include solvents? Any suggestion/help in this respect will
be highly appreciated.

Thank you.

Anil

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Anil C. Nair                     |
Computational Chemistry Group    | Phone  :(314)-516-6882
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From: Peter Shenkin <[email-masked]>
Date: Mon, 20 Sep 1999 16:49:08 -0400 (EDT)

Hi,

Our MacroModel software has numerous options for conformational
search and supports a variety of forcefields.  Best algorithm
for genreal purposes we now believe to be a mixture of LMCS
(low-mode conformational search) and MCMM (which uses random
torsional moves).

Hope this helps, 
-P.

On Mon, 20 Sep 1999, Anil C. Nair wrote:

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