Subject: Re: CCL:global energy minimum structures of small molecules

From: [email-masked] (Eberhard von Kitzing)
Date: Fri, 21 Feb 1997 13:37:39 +0100

At 15:18 Uhr 19.02.1997, Frank Herrmann wrote:
>I look for GLOBAL ENERGY MINIMUM structures of small molecules. I want
>to build them from coordinates or dihedral angles. By small I mean
>about the size of met-enkephaline (5 residues) or bigger. I am not
>interested in experimental structures (xray,nmr) but in structures
>generated by ENERGY MINIMIZATION (any method) of empirical,
>semiempirical or higher level force fields.

For practical calculations you may look at:
Eberhard von Kitzing (1992). Modeling DNA Structures: Molecular Mechanics
and Molecular Dynamics. Methods in Enzymology. San Diego, Academic Press.
449-466.

Eberhard von Kitzing (1992). Modeling DNA Structures. Progress in Nucleic
Acids Research and Molecular Biology. San Diego, Academic Press. 89-110.

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Eberhard von Kitzing

Max-Planck-Institut fuer Medizinische Forschung
Jahnstr. 29
D 69115 Heidelberg
Germanny

email: [email-masked]
WWW: http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/Eberhard.html