SBIR-STTR Award

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Thesaurus Terms:
chemical structure, stereochemistry, conformations, molecular dynamics, chemical structure--biological activity, computer analysis, computer programs (software)

Biomolecular modelling has matured to the level where it is beginning to undergo widespread application in the pharmaceutical and related industries. This research aims to add in the powerful techniques of sensitivity analysis as a new means to:(1) systematically improve potentials used in biomolecular mechanics and dynamics,(2) quantitatively assess the relationship between the potential and the observables calculated using mechanics, and(3) quantitatively assess the relationship between the function of a biomolecule and its structure. Concomitant to these aims, we expect to demonstrate that these techniques are capable of both quantitatively evaluating the reliability of modelling, as well as opening up new questions and issues for systematic analysis. The three interrelated research topics are part of the emerging field of molecular scale systems analysis whose need has been carefully argued in a recent paper. Phase I clearly showed the significance of these concepts and tools. In Phase II, we plan to fully develop their capability for biomolecular modelling.Awardee's statement of the potential commercial applications of the research:Potential commercial applications include the development of a self-contained computer software package that allows the user to calculate a set of parametric and functional sensitivity coefficients given a set of coordinates and a potential energy function. The resultant sensitivity information may be used in an iterative fashion to improve the potential or more efficiently design new biomolecules.National Institute of General Medical Sciences (NIGMS)