Random Computer Generation of 3D Molecular Structures: Theoretical and Statistical Analysis

✍ Scribed by Alain Porquet; Jérôme F. L. Duval; Jacques Buffle

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 374 KB
• Volume: 15
• Category: Article
• ISSN: 1022-1344
• DOI: 10.1002/mats.200500049

✦ Synopsis

Abstract

Summary: A computer program has been developed to generate three‐dimensional molecular structures randomly from a given collection of elementary chemical functional groups: the so‐called fragment database. The gradual assembly of the various fragments present in the database is performed according to a “self‐generation algorithm” (SGA). The latter is based on the covalent binding, step by step, between the unoccupied electronic valencies associated with the fragments of the database, and those of the growing molecular structure. When the number of electronic valencies of the molecular structure is zero, the growth process for this particular molecule is completed. It is shown that SGA is able to reproduce the asymmetric mass distributions of some natural colloids, like humic substances. In this article, particular attention is given to the analysis of the relationship existing between the fragment composition of the database and that of the collection of molecules generated. Mathematical expressions are derived and discussed, to understand the relationship between the proportions of the different types of fragments and the final composition of the generated molecular ensembles. For that purpose, a “pathway” formalism is proposed to describe exhaustively the whole set of generated molecules by specifying the distribution function of all of the fragments therein integrated. A statistical analysis that satisfactorily reproduces the predictions of the pathway model is extensively discussed.

Example of a three‐dimensional structure obtained with the “self‐generation algorithm” (SGA).

imageExample of a three‐dimensional structure obtained with the “self‐generation algorithm” (SGA).