January 17, 2012
Dr. Paul Mezey’s accomplishments in macromolecular computational quantum chemistry provide the basis for the development of a novel “Computational Window” to view, study and understand the molecular world, using powerful computer modeling and simulation methods.
As the Canada Research Chair in Scientific Modeling and Simulation, Dr. Mezey is building a state-of-the-art Scientific Modeling and Simulation Laboratory (SMSL). Aided by the centre’s powerful computers, he and an interdisciplinary team of researchers and graduate students are developing fundamental methods and computer software for a broad range of scientific modeling and simulation applications.
His research is based on his earlier results involving high quality quantum chemistry computer modeling of large biomolecules, detailed molecular shape analysis methods, the electron density fuzzy fragment approach to combinatorial quantum chemistry, and both the proof and the applications of the fundamental “Holographic Theorem” of molecular informatics, which asserts that even the tiniest volume of a charge density cloud contains the complete information about a molecule.
The goals of his research program are to advance our understanding of computational quantum chemistry, molecular informatics and high quality biomolecular modeling. The research involves predictive analyses of electronic structure and biochemical property correlations and a high through-put combinatorial quantum chemistry approach to molecular-level virtual reality simulation methods and software development. As well, the research explores the possibilities of a wide range of modelling and simulation applications in the fields of biochemistry, biotechnology, nanotechnology, pharmaceutical drug design, medicinal chemistry and environmental toxicology.