This proposal is an international collaborative proposal that couples molecular modeling with spectroscopies to elucidate the structure, to the atomic scale resolution, of an enzymatic binding center interacting with a substrate surface. The protein fragment is the cellulase enzyme's carbohydrate binding module. The hypothesis is that binding of such a module to a (hydrophobic) surface will induce changes in molecular structure, which are critical to the function of the biomolecule. the simulation part would be carried out by the PI in the US, and the experimental part carried out in Germany by the collaborator.
