People

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.

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.

Viki Kumar Prasad's research focuses on developing new computational chemistry methodologies for molecular property predictions. He has developed techniques based on the atom-centered potentials approach to mitigate the shortcomings of conventional quantum chemistry methods leading to physics-aware methodologies for large molecular systems. A current area of interest is adopting quantum computing principles to create quantum machine learning models and design algorithms for efficient quantum resource use. Additionally, the group is interested in training classical machine learning models with improved generalization and accuracy. The primary objective is to develop effective computational tools that enable molecular modeling, structure-function analysis, and high-throughput screening.