My scientific research :

Research with computer models on biochemical catalysis.

Enzymes are the biological molecules that are responsible for the organisation of the biomolecular processes. They can do this because of their catalytic properties.

Enzymes are the subject of extensive scientific research, and are interesting because they can manipulate individual atoms in molecules.

In order to get a better understanding of these processes we can build molecular models, models that have been discovered using experimental data like X-ray diffraction. To further refine these models we can use experimental data from enzymatic kinetics experiments.

Catalytic processes are non-classical in nature,this means that we need to calculate the electronic molecular matterwave function for our molecular model. This calculation has to be done by a computer and needs one of the most CPU intensive algorithms. Recent technological progress makes it possible to calculate a reasonable model on a PC at home, this means that nanotechnological research lays within the reach of all of us.

The result of these calculations is a very large electronic molecular wave function, this function has to be analysed with custom software.

Abstract : I investigated the reaction mechanism of RNAse T1 with natural bond orbital methods, the mulliken population analysis and the condensed fukui function. The natural condensed Fukui function was introduced for use in chemistry. The computational results were brought in connection with experimental findings. It was shown how significant delocalisation of the orbitals occurs during catalysis and that an enzyme can change the weight of a resonance structure.

Reference :Studies on the reaction mechanism of RNAse T1 with quantum chemical reactivity indexes
Journal of Molecular Catalysis B: Enzymatic 15 (2001) 29-43

Design for catalysis :

Design for catalysis is the technological concept that arose from my research, in the sequel I present a brief introduction. For a complete treatment and proof I refer to :

"Studies on the reaction mechanismn of RNAseT1 with quantum chemical reactivity indexes."
Journal of Molecular Catalysis B : Enzymatic 15(2001) 29-43
Piet Demeester

1. Index
2. Introduction : Evolving towards an awareness of the atomic scale world
3. Aspects of quantum mechanics
4. The mathematical model : classical derivation
5. The mathematical model : an alternative approach
6. Design for catalysis : steps leading to a solution
7. Why is design for catalysis important for management of molecular processes?

The first chapter shows how design for catalysis evolved from scientific principles that were established as early as the 19th century.

In order to provide a minimal background the basic principles of quantum mechanics are introduced in chapter 2 .

Chapters 3 and 4 show how a mathematical model for a molecular system can be derived from the basic principles of quantum mechanics. The last chapters ( 5 and 6 ) explain how the mathematical model is used to build the concept of design for catalysis.