Inst. f. Informatik   
Uni Leipzig

Bioinformatics Preprint 05-015

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Titel:
Explicit Collision Simulation of Chemical Reactions in a Graph Based Artifical Chemistry

Author(s):
Gil Benkö, Christoph Flamm, Peter F. Stadler

Submitted

Abstract:
A Toy Model of an artificial chemistry that treats molecules as graphs was implemented based on a simple Extended Hückel Theory method. Here we describe an extension of the model that models chemical reactions as the result of ``collisions''. In order to avoid a possible bias arising from prescribed generic reaction mechamisms, the reactions are simulated in a way that treats the formation and breakage of individual chemical bonds as elementary operations.

Keywords: Artificial Chemistry, Energy Conservation, Elementary Reactions


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