(3co) Molecular Modeling of Complex Chemical and Biological Processes for Human Health, Materials and Energy Applications

Complex chemical and biological processes lie at the heart of some of the most challenging problems in science and engineering. The molecular-level description of these processes is required not only for understanding the physical phenomena but also for engineering novel solutions of the associated problem.

Multi-scale approaches are required for facing the challenging task of describing such processes that span several orders of magnitude in both length and time scales. These processes are being investigated by a spectrum of computational techniques ranging from quantum mechanics, molecular dynamics to multi-scale coarse graining and bridging between relevant scales. I have used computational methodologies such as world-wide distributed computing, rare event simulation techniques, GPU computing, network models etc. to study long time and length scale phenomena.

In this poster, I have discussed the applications of these techniques to problems related to the human health (such as protein folding/misfolding, aggregation, allosteric transitions in proteins, amyloid fibril formation), materials (crystallization of small molecules), and energy (transport of molecules in NiFe Hydrogenases, which are involved in reversible oxidation and production of Hydrogen).

More details can be found on my website: http://www.stanford.edu/~shukla