Centre for Molecular Simulation

About CMS

Molecular simulation at the Faculty of Science brings together a unique combination of researchers with expertise in quantum mechanics, statistical mechanics, classical molecular dynamics, and multi-scale modeling. In addition to the development of new research methods and software, members are involved in a broad range of applied projects in areas such as crystal growth, the chemistry of gas hydrates, the properties of biological membranes, electron transfer in biology, catalysis, interpretation of spectroscopic experiments, drug development, and biotechnology applications.

As a focal point for molecular simulation at the University of Calgary, our aim is to promote collaborations, both within the Faculty of Science and with outside partners in academia and industry. This is currently supported through advanced training opportunities in molecular simulation methods and applications, as well as in high performance computing. 

What is a molecular simulation?

Molecular simulation uses powerful computers to simulate the interactions between atoms to understand the properties of materials. Such simulations require methods that range from very detailed quantum mechanical calculations on a hand-full of atoms to coarse grained classical dynamics of large groups of molecules.


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Compute Canada

Compute Canada resources enables the Centre for Molecular Simulation to perform world-class molecular simulations.

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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.

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Department of Biological Sciences

Discover the research programs within the Department of Biological Sciences.


Department of Chemistry

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