Peter Tieleman’s research interests focus on biological membranes and simulation methods for membrane systems. His group is using theoretical methods and powerful computers to better understand how membrane proteins function, how cells interact, how signals are transmitted through cell membranes, and how molecules enter and leave cells. Some examples of current projects include the mechanism of ABC transporters, fundamental interactions within membrane proteins and between proteins and lipids, the mechanism of lung surfactant, nanoparticles for drug delivery, and the development of improved lipid models.
Sergei Noskov’s research interests focus on understanding of molecular mechanisms governing ion and solute transport by membrane proteins (ion channels and ion-coupled? transporters). He also works on the multi-scale phenomena in biological systems with particular emphasis on quantum biology and coupling between different time-scales relevant to cellular transport. His research lab’s studies have resulted in a series of methods and software developed in close collaboration with other experimental and theoretical groups around the globe.
Dennis Salahub studies Density Functional Theory (DFT) and its applications in materials and biomolecular modeling. His research group has improved Density Functional methods and software, which has helped extend the range of applications. Current efforts are aimed at describing reactivity in complex environments: transition-metal catalysis, on the one hand, and enzymatic catalysis, on the other. Salahub's overall research goal for the next decade is to develop the theoretical, computational, and conceptual expertise necessary to attain a detailed microscopic understanding of chemical reactions taking place in real, complex environments.
Justin MacCallum’s research interests focus on us developing combined computational/experimental approaches to understand protein structure and biomolecular recognition. Current efforts focus on: (1) alternative approaches to protein structure determination using new solution and solid-state NMR methods, and (2) the design of specific, high-affinity protein-protein and protein-peptide interactions using free energy simulations. The lab addresses these questions by combining cutting-edge computational methods with experimental data collected in-house or by collaborators.
Arvi Rauk’s research in Chemical Physics focuses on the electronic structure of (bio) molecules and its relationship to physical, chemical, and spectroscopic properties. More specifically, the research involves: 1) a fundamental examination of the mechanisms and consequences of metal ion initiated oxidative damage to peptides, proteins, and lipids; and 2) determination of peptide-peptide interactions and the design of peptidic inhibitors of beta sheet formation. These studies are making significant gains in the understanding of and computer-assisted drug development for diseases such as Alzheimer’s and Parkinson’s.
Dr. Peter Kusalik's research program focuses on model studies of condensed-phase (solid, liquid, or solution) systems, where molecular simulation is the primary research tool. The principal aim of this work is to probe the microscopic behaviour of these systems and to further our understanding of its relationship to the macroscopic (bulk) properties of the condensed states of matter and their transformations. The insights gained through his research will impact many areas of chemistry research, as well as such far-ranging fields as atmospheric science, materials science, and molecular biology.
Samira Siahrostami's research focuses on computational material design for application in clean energy technologies such as fuel cell, batteries and electrolyzer. She uses density functional theory (DFT) calculations to model reactions such as CO2 reduction reaction and oxygen electrocatalysis on molecular and solid-state catalysts. In the next few years she plans to expand upon computational electrocatalysis of many more reactions related to clean energy research.
Compute Canada resources enables the Centre for Molecular Simulation to perform world-class molecular simulations.
Institute for Quantum Science and Technology
The Institute for Quantum Science and Technology is a multidisciplinary group of researchers from the areas of computer science, mathematics, chemistry and physics.
Department of Biological Sciences
Discover the research programs within the Department of Biological Sciences.
Department of Chemistry
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