Membrane protein structure in lipido: computational developments.

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DESCRIPTION (provided by applicant): Membrane protein structure in lipido: computational developments. This application is in response to Program Announcement PA-10-228 for Structural Biology of Membrane Proteins. The overall goal of the project is to develop new computational methods for NMR structural analysis of integral membrane proteins within their functional environment of the phospholipid bilayer membrane. These protein/lipid macromolecular complexes can be characterized using NMR spectroscopy. The experimental aspects of biomolecular NMR (sample preparation, instrumentation, pulse sequences) have reached an advanced level; however, computational methods are lagging behind. We propose to close this technology gap with three specific aims designed to facilitate structure determination and increase structural quality. To facilitate structure determination and broaden the impact of our work, our methods will be integrated with widely used programs for NMR structure refinement by restrained molecular dynamics and de novo protein structure prediction. To maximize the structural quality and information content, our methods will be tailored for the membrane-specific structural restraints provided by the experimental data.