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Centre for Research in Molecular Modeling

Centre de recherche en modélisation moléculaire

Centre for Research in Molecular Modeling

Centre de recherche en modélisation moléculaire

CERMM is a multi-institutional centre with 24 senior members from 7 institutions with diverse interests.The infrastructure available in CERMM has supported the research of over 15 postdoctoral fellows, 35 graduate students and numerous undergraduate students in atmospheric, biological, inorganic, macromolecular, materials, medicinal, organic, physical, and polymer chemistry. All interested researchers in the molecular sciences are more than welcome to become new members of CERMM.

Multi-scale Interactions in STEM Disciplines

A unifying feature of many modern STEM disciplines is the vast length and time scales through which they may interact with one another. The probability clouds of electrons rearranging on a femtosecond level can dictate the properties of chemical bonds, which can form and dissolve over minutes or hours, which in turn control the ways in which different materials behave in every-day life, on the order of hours or even years.

Role of Computational Techniques in Multi-scale Modeling 

As computational techniques become more mature, their role is becoming ever more prevalent in both understanding and design of complex systems in a variety of fields, from biology to materials science to physics to mechanical engineering and more. We envision the role of CERMM 2.0 to be growing collaborations between diverse simulation and modelling groups across many length and time scales to place Concordia at the forefront of multi-scale computational modelling.

Expanding CERMM's Focus to Multi-scale Modeling

Given the growing importance of interdisciplinarity as well as acquiring knowledge on multiple length scales, we believe this is the ideal time to expand CERMM’s focus from strictly molecular modelling – density functional theory (DFT) and molecular dynamics (MD) simulations – to multi-scale modelling, including DFT, MD, coarse-grained MD and enhanced sampling, and continuum modeling. As such, we are in the process of revising CERMM’s name to mean the Centre for Research in Multi-scale Modeling.

Advancing Scientific Understanding through Community and Inclusivity 

We will cultivate a community of practice in this area with an emphasis on equity, diversity, and inclusion, and grow ties between computational and experimental groups in a broader variety of disciplines, particularly the engineering disciplines. This will allow us to help scientists answer the questions of how properties at different scales can inform one another, how bottom-up and top-down modeling can meet in the middle, and how we can make predictions at experimental levels when we begin by probing time and length scales that are inaccessible through anything but quantum techniques.


  • to foster collaborations between researchers in computational chemistry and biochemistry within and across institutions
  • to provide an interdisciplinary forum for experimentalists and theoreticians to combine their expertise to model and understand natural phenomena at the molecular level
  • to promote excellence in graduate training in the computational sciences
  • to provide a state-of-the-art infrastructure for computational chemistry and biochemistry to its members


Computational and theoretical chemistry has been widely recognized as a growing and indispensable branch of science in the past decade. This claim is supported by the awarding of the 1998 Nobel Prize in Chemistry to quantum chemists Walter Kohn and the late John Pople, the launching of two new journals, the Journal of Theoretical and Computational Chemistry (World Scientific) in 2002 and the Journal of Chemical Theory and Computation (American Chemical Society) in 2005, and the appointment at many Canadian institutions of Canada Research Chairs and University Research Chairs in computational chemistry and biochemistry. Advances in computer hardware and software are propelling the rise of computational and theoretical chemistry as a dynamical field that makes the cover of international scientific magazines such as Chemical & Engineering News and Physics Today on a regular basis.

Traditionally, computational and theoretical chemistry has been a scientific force in Canada, particularly in the Montreal area. The Faculty of Arts and Science at Concordia University recognized this fact over 5 years ago. Envisioning the growing importance of computational and theoretical chemistry in modern research, the Faculty supported and encouraged the establishment of the Centre for Research in Molecular Modeling (CERMM) in 2000. The mission of CERMM is to promote excellence in research and graduate education in computational chemistry and biochemistry, to foster collaborations between researchers in different institutions, and to provide an interdisciplinary forum for experimentalists, modelers and theoreticians to combine their expertise to reach new frontiers in the molecular sciences.

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