Design of micro/nanocantilevers with adsorbed biomacromolecules using molecular modelling

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With the increasing threat of biological warfare worldwide and the outbreak of various highly contagious diseases, the development of strategies and equipment to detect and control the spread of these biological elements and diseases is of vital importance.  To this end, being able to identify the existence of biological elements and virus carriers becomes highly desirable.  Recently, several research groups have shown that, using surface modified micro-cantilevers, a few disease-related DNAs (e.g., prostate cancer) can be detected.  This is because upon binding of the target DNA onto the micro-cantilever surface, the micro-cantilever would bend.  It would be most desirable to further the technique to detect various protein molecules possessed by highly contagious/dangerous viruses or other biological substances.  The extension of the technique to detect target viral protein molecules is challenging since DNA and protein molecules possess different characteristics.  Key technical issues involved are the selection and immobilization of protein molecules that would function as probe molecules, the ability to measure the target molecules at minute concentrations and the detection time.  Unless the above technical issues are resolved, construction of such a commercial biosensor is not feasible.  In order to do so, a fundamental understanding of the physics involved in the detection principle is required.  And this is the major thrust of the proposed research.  The proposed research program will focus on developing molecular modelling strategies, based on molecular dynamics simulation and/or density functional theory calculation, to investigate hybridization of the DNA/protein molecules on micro/nano-mechanical cantilever surfaces.  If we succeed, we envision that the results could be used to guide the selection of probe molecules for the hybridization process and the design of a prototype of hand-held biosensor for ground solider and homeland security applications.