NSF-DFG: Combining Simulation and Spectroscopy to Determine the Structure and Dynamics of Adsorbed Proteins - Application to Biomass Conversion

本提案是一项国际合作提案，将分子模型与光谱相结合，以原子尺度分辨率阐明酶结合中心与底物表面相互作用的结构。蛋白质片段是纤维素酶的碳水化合物结合模块。假设这种模块与（疏水）表面的结合会引起分子结构的变化，这对生物分子的功能至关重要。模拟部分由PI在美国进行，实验部分由合作者在德国进行。

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.