Canada Research Chair in Scientific Modelling and Simulation

Phone: 709-864-8768
E-mail: pmezey@mun.ca

Achievements: Member of the European Academy of Arts, Sciences and Humanities; editor, Journal of Mathematical Chemistry; Secretary General of CODATA (UNESCO/ICSU); author of 340 papers, first ab initio quality linear-scaling macromolecular quantum chemistry method and holographic electron density theorem.

Research involves: Creating innovative methods and computer software for biomolecular structure and function modelling, molecular-level virtual reality simulation, molecular informatics and combinatorial quantum chemistry.

Research relevance: High quality biomolecular modelling and simulation provide powerful tools for molecule design, molecular engineering and molecular level biotechnology.

A computational window for the molecular world
In chemistry, biochemistry and nanotechnology, the molecular objects that are being studied are so extremely small that direct observation is either impossible or cumbersome, expensive and hindered by technical limitations. Consequently, in the molecular field and related areas, computer modelling and simulation now play a vital role.

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 modelling and simulation methods.

As the Canada Research Chair in Scientific Modelling and Simulation, Dr. Mezey is building a state-of-the-art Scientific Modelling 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 modelling and simulation applications.

His research is based on his earlier results involving high quality quantum chemistry computer modelling 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 modelling. 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.