BRIGE: Understanding Protein-Surface Interactions Through Multiscale Modeling: Application to Biofuel Cells

这扩大参与研究启动工程（BRIGE）赠款赠款提供资金，以执行相关的生物医学设备，如植入式电源的蛋白质表面相互作用的基础研究。这项工作的一个主要目标是了解导致这些器件功率损耗和效率降低的潜在分子机制。研究方法利用多尺度建模和仿真，它允许探索大的长度和时间尺度，同时保留所需的原子细节。多尺度建模方法将开发使用小模型系统，已经有详细的实验表征。接下来，将使用葡萄糖氧化酶进行综合研究。酶将在石墨烯表面上建模，这是这些设备功能中的关键相互作用。将确定酶在表面上的能量最有利的构象。此外，将探测表面上的酶的动力学。最后，几个改进的系统将进行调查，以确定是否可以使用的酶的功能性修饰工程师新的表面相互作用，并可能提高系统的整体效率。如果成功，这项研究的主要成果将是一个分子水平上的葡萄糖氧化酶吸附到模型表面的行为的理解。这项工作将为未来的实验设计提供一个合理的框架，并有助于阐明导致可植入生物医学设备的小电源寿命短和效率降低的潜在机制。除了直接适用于能源和生物医学设备的问题，完成这项工作将有更广泛的影响，在建模和仿真的许多问题。这项工作最终将导致开发一个系统的多尺度工具包，可应用于大量涉及蛋白质表面相互作用的应用。

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.