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• PhD, Physical and Theoretical Chemistry (Institute of Organic Chemistry, Russian Academy of Sciences)

What is Molecular Modeling?

Molecular modeling is an interdisciplinary field where computers and numerical methods of applied mathematics are used to solve precise and approximate physical models of atomic, molecular, and supramolecular systems of interest in physics, chemistry, biology, material sciences, and geosciences. With the advancement of computer technology, the accuracy of its predictions reaches the level comparable to experimental and, as a result, molecular modeling complements and increasingly replaces often costly and dangerous experimental work.

Brief History of the Lab

The UFV Molecular Modeling Lab was created in 2001 and has housed 32 undergraduate students from various departments, including chemistry, biology, physics, math, and computing. These students have worked on a variety of interdisciplinary projects and have received five NSERC post-graduate scholarships, 10 NSERC Undergraduate Student Research awards, and 12 UFV Undergraduate Research Excellence awards.

Current Research Program

The following five directions can be identified in our current research program:

1. Theory of chemical reactions in condensed media, including high pressure reaction kinetics, dynamic effects of viscous solvents, and chemical processes at extreme conditions (student researchers: Elna Deglint, Liam Huber, Heather Martens, Jeffery Perkins, Melissa Prachnau; collaborations: Profs. Tsutomu Asano and Yasushi Ohga, Oita University, Japan; Prof. Michael Basilevsky, Institute of Photochemistry, Moscow, Russia).
2. Molecular dynamic simulations of aqueous nanodroplets, including stability of droplets and effect of charge on crystallization (student researcher: Johan Louwersheimer; collaboration: Prof. George Agnes, SFU).
3. Interactions of gypsy moth pheromone with pheromone-binding proteins (PBP), including studies of pheromones in aqueous media and weak and strong pheromone-PBP complexes (student researcher: Sarah Reimer; collaboration: Prof. Erika Plettner, SFU).
4. Petroleum and its components at geochemical conditions, including thermodynamic stability of oil components, petrochemical reactions at elevated temperatures and pressures, and asphaltenes (student researchers: Jason Ho, Lindsay Lackey, Heather Martens, Jeffery Perkins, Melissa Prachnau, Sarah Reimer).
5. Molecular dynamics simulations of ferroelectric crystals (student researcher: Jake Spooner; collaboration: Prof. Zuo Ye, SFU).

Equipment

All calculations are performed using the supercomputer network of WestGrid, a consortium of 14 universities of British Columbia, Alberta, Saskatchewan, and Manitoba.

Financial Support

NSERC Discovery Grant, UFV scholarly activity, NSERC USRA, UFV work-study