Transmembrane proteins represent a significantchallenge for conventional approaches to structure determination. A novelcomputational technique that incorporates a diverse array of existingexperimental data enabled the calculation of structural models for transmembraneprotein families, enabling potential new applications in computational drugdiscovery. Formally, this approach is similar to that adopted when using NMRspectroscopy as a constraint in structure elucidation. A 3D model is obtainedby computing the structure of the transmembrane protein by deducing its secondarystructure using derived constraints. Optimization of a molecular probabilitydensity function (implemented in Modeller), consisting of geometricalspatial restraints including incorporation of evolutionary data is a key novelelement of this approach.

Folding transmembrane proteins with 
the help of evolutionary conservation

239th National Meeting (2010)

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Folding transmembrane proteins with the help of evolutionary conservation