Modeling (bio)molecular interactions with quantum mechanics and taking account of environmental effects

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Our group's overall 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 realistic, complex environments.  Specifically, we will target key biochemical reactions. The understanding we will glean from our computer modeling studies will eventually help to understand diseases and, perhaps, to indicate what kinds of molecules might be good candidates for development and testing as drugs.     New methods of quantum chemistry (the application of quantum mechanics to chemistry) will be developed and combined with the techniques of Molecular Dynamics, in which classical mechanics is used to govern the motion of the atoms in molecules and materials.  These new methods will lead to faster and more accurate solutions (on computers) of the necessary equations and allow more realistic models to be treated.  Our computer codes (collectively known by the label deMon since they originated at the Université de Montréal) will be perfected and a number of new ones written.  These codes are currently in use in many laboratories throughout the world.     Some of these computer codes calculate the structure and other properties of matter.  Others calculate the way matter interacts with electric or magnetic fields.  For example, we have been very successful in predicting the magnetic resonance spectra of molecules, including biologically important ones.  Our theories and computer programs can help unravel the structure and determine the properties of these important molecules, even when they are in a complex fluid environment.