This Broadening Participation Research Initiation Grants in Engineering (BRIGE) grant provides funding to perform a fundamental investigation of proteinsurface interactions relevant to biomedical devices such as implantable power sources. A main goal of the work is to understand the underlying molecular mechanisms that cause power loss and degraded efficiency in these devices. The research approach makes use of multiscale modeling and simulation, which permits exploration of large length and time scales while retaining required atomistic detail. The multiscale modeling approach will be developed using small model systems for which there is already detailed experimental characterization. Next, a comprehensive study will be performed using the enzyme glucose oxidase. The enzyme will be modeled on the surface of graphene, which is a key interaction in the function of these devices. The most energetically favorable conformation of the enzyme on the surface will be determined. In addition, the dynamics of the enzyme on the surface will be probed. Finally, several improvements to the system will be investigated in order to determine whether functional modifications to the enzyme can be used to engineer new surface interactions and possibly improve the overall efficiency of the system.
If successful, a major outcome of this research will be a molecular-level understanding of the behavior of glucose oxidase when adsorbed onto model surfaces. This work will give a rational framework for future experimental design and help elucidate the underlying mechanisms that lead to short lifetimes and reduced efficiency in small power sources for implantable biomedical devices. In addition to direct applicability to problems in energy and biomedical devices completion of the work will have broader impact on many problems in modeling and simulation. The work will ultimately lead to the development of a systematic multiscale toolkit that could be applied to a large number of applications involving protein-surface interactions.
This project executed a combined research and broadening participation plan in order to study the molecular scale features that govern protein adsorption. Protein adsorption is an important process in a huge range of important technological applications such as biofouling, bioenergy, and self-assembly of nanostructures. One of the major challenges in studying protein adsorption is that experimental methods have very low resolution in determining the orientation and conformation of a biomolecule once it sticks to a surface. We have developed new computational algorithms that partner with these experimental methods and allow one to potentially significantly increase our ability to understand the ways in which a surface can cause a protein to stick and/or change its structure. The new computational methods we developed at the beginning part of the grant, were then applied to a variety of model systems and compared to experimental results. In summary, this project has created a new capability for chemical engineers and scientists to study the molecular scale features of adsorbed biomolecules using computer simulations. In the area of broadening participation in science and engineering. This project provided financial support for 3 undergraduate researchers (REU fellowships) who come from backgrounds underrepresented in chemical engineering. Our research group engaged in multiple mentoring and coaching activities with high school students from a science and engineering magnet high school that serves a population significnatly underrepresented in STEM.
