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Small Molecule Design within MultiMize

Bernd Mayer*1, Ch. T. Klein1, A. Parusel1,
G. Marconi2 and G. K&oumlhler1,3

            1Institute for Theoretical Chemistry
University of Vienna, UZAII
Althanstrasse 14, A-1090 Vienna, Austria

2Institute for Photochemistry and High Energy Radiation
CNR Bologna
Via P. Gobetti 101, I-40129 Bologna, Italy

3Austrian Society for Aerospace Medicine
Lustkandlgasse 52/3, A-1090 Vienna, Austria

This is an abstract for a poster to be presented at the
Fifth Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is available on the web.

 

MultiMize is a program package suitable for rational design of small molecules and molecular ensembles. The basic idea behind MultiMize is to combine various physico-chemical parameters as potential energies, free energy contributions arising from solvation and spectroscopic properties as e.g. the rotatory power, in one single optimization procedure.

Structural and dynamical features of general host-guest systems as well as of peptides and small proteins and of their aggregates may be explored by MultiMize.

Potential energies are, depending on the type of system, computed within a MM3-, GROMOS-, AMBER- or ECEPP-force field based routine. Contributions from solvation are implemented by a continuum solvent approximation using experimentally derived atomic solvation parameters. The rotatory power is calculated within the Tinoco expressions for the induced Circular Dichroism adopting the polarizability approximation when computing host-guest systems and the full equations for the natural Circular Dichroism of peptides. The energetic contributions are combined in a modified Metropolis criterion and the respective acceptance probabilities are weighted by a term considering the variance of computed and experimentally derived spectral information. The optimization procedure itself is embedded either in a Monte Carlo scheme or within a Genetic Algorithm.

We present two systems computed within MultiMize, i) highly ordered molecular necklaces resembling a molecular wire formed by poly-alkylene oxide multiply complexed by Cyclodextrins, and ii) alanine-based, helical polypeptides suitable as transmembrane channel elements.

References:
[1] Influence of Solvation on the Helix Formation of Poly-Alanine Studied by Multiple Annealing Simulations. C. Th. Klein, B. Mayer, G. K&oumlhler and P. Wolschann; Theochem J. Mol. Struct., 370, 33, 1996.
[2] Excited State Proton Transfer of 2-Naphthol Inclusion Complexes with Cyclodextrins. H. -R. Park, B. Mayer, P. Wolschann and G. K&oumlhler. J. Phys. Chem., 98, 6158, 1994.
[3] Higher Order C60 - Fullerene gamma - Cyclodextrin Inclusion Complexes. G. Marconi, B. Mayer, Ch. T. Klein and G. Koumlhler; Chem. Phys. Lett., 260, 589, 1996.


*Corresponding Address:
Bernd Mayer, Institute for Theoretical Chemistry, University of Vienna, UZAII
Althanstrasse 14, A-1090 Vienna, Austria
phone: +43 1 31336 1578, fax: +43 1 31336 790
e-mail: bernd@asterix.msp.univie.ac.at
Web: http://asterix.msp.univie.ac.at/local-link



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