Subject: Re: CCL:Global minimization

From: [email-masked] (Eberhard von Kitzing)
Date: Tue, 24 Jun 1997 12:42:05 +0100

Dear Shubin Liu,

At 15:41 Uhr 20.06.1997, Shubin Liu wrote:
>As geometrical optimization only gives a local minimal, I hope to find a
>way, if possible, to achieve the global minimal for a molecule. At least,
>I hope that some way to check if the optimized structure is a local or
>global minimal is available somewhere. Any comments are welcome. Thanx.

Try a look at:

H. A. Scheraga (1996). "Recent developments in the theory of
protein-folding - searching for the global energy minimum." Biophysical
Chemistry 59(3) 329-339.

A. H. G. Rinnooy Kan, C. G. E. Boender and G. Th. Timmer (1985). A
Stochasitc Approach to Global Optimization. Computational Mathematical
Programming. Berlin, Springer. 282-308.

R. Abagyan and M. Totrov (1994). "Biased probability monte-carlo
conformational searches and electrostatic calculations for peptides and
proteins." Journal of Molecular Biology 235(3) 983-1002.

Hans Bremermann (1970). "A Method of Unconstrained Global Optimization."
Mathematical Biosciences 9 1-15.

Eberhard von Kitzing (1992). Modeling DNA Structures: Molecular Mechanics
and Molecular Dynamics. Methods in Enzymology. San Diego, Academic Press.
449-466.

======================================================================

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