Molecular Shape Analysis software package for determining molecular shape – activity correlations and molecular property predictions. The software is used to study crucial effects in small molecules. Effects that are very hard of even impossible to study experimentally and which are very important when trying to understand higher structure in molecules, such as folding of globular proteins or the organized structure in nanomaterials. The task involves electron density shape analysis of full molecules or molecular fragments in order to be able to study intra- and intermolecular effects such as through-bond or through-space effects. The theoretical foundation of shape analysis (Shape Group Method of Mezey and Walker) is a very well documented, proven mathematical chemistry method and correlations between molecular shape features and experimentally measured properties have been proven in numerous cases.
Dr. Zoltán Antal’s thesis consists of three published scientific articles, constituting the three main chapters. These are presented in a way for the reader to discover:
- a) a method which is meant to analyze intramolecular interactions by scrutinizing substituent effects within molecules;
- b) a practical application of the method presented above to find predictive correlations;
- c) and the extension of the method in a more general way to also include the shape modifying characteristics of pure aromatic rings as well.
The main literature describing the underlying method includes:
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The Adjustable Density Matrix Assembler (ADMA) package is used to perform quantum mechanical calculations on large molecules, to determine chemical properties, such as energy, electron density and electrostatic potential.