Computational chemistry as a tool to understanding molecular level processes and designing `bio-inspired' materials

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The molecular level hallmarks of biological systems are their multicomponent nature, abundance of highly functional interfaces, and their inherent non-equilibrium nature. Their molecular building blocks are lipids, proteins, carbohydrates and nucleic acids. In this research program, we focus on theoretical and computational multiscale modelling of proteins, lipids, light-active materials and their interactions. We concentrate on two themes: 1) Understanding the role of disorder in proteins, and 2) Playing with light: Light-active 'bio-inspired' functional materials using methods of computational chemistry and physics. These computer simulations provide quantitative predictions that can be directly tested by experiments. ‘Bio-inspired' materials are man-made or designed materials that use organic/biological molecules or structures as building blocks to achieve desired functionality, for example response to changes in local pH, binding to (& unbinding from) other molecules or harvesting light for energy.******The above processes are controlled by molecular level interactions and absorption and emission of light in organic solar cell materials. With multiscale computer simulations, we aim to identify the ones that drive complex processes such as protein-protein interactions and their consequences. This information will then be applied to design responsive materials. Particular cases to be studied are protein-protein binding and its connection to cellular signalling, drug release using laser light and other external stimuli from molecular packing, and the design of photo-active materials for energy. In a cellular environment, these systems involve interactions with lipid membranes. Lipid membranes are functional interfaces that respond to changes in their surroundings. Membranes also possess the ability to fuse without losing their integrity, a property that is essential in drug (and other cargo) delivery into cells: the lipid membrane is one of nature's most common nano-environments.******Anticipated benefits: The above knowledge is critical for bottom-up drug design and biomimetic materials. These are rapidly evolving fields in which, based on our previous work, we are extremely well-positioned. We are using basic science to provide knowledge that can be rapidly utilized by Canadian industries, especially small and medium sized R&D companies. It is thus anticipated that focusing on these questions and their applications will propel Canada as a leader in these fields. For society at large, the answers and applications resulting from these investigations are socio-economically far-reaching as they are among the key questions for health-care materials of future. As an immediate result, new computational methods and software are anticipated. They will be provided freely to the community as open source to benefit researchers both in Canada & abroad.