Catalyzing New International Collaborations: Integrating Multiscale Modeling With Protein-Surface Experiments

这项提议是华盛顿大学Jim Pfaendtner(PI)研究小组和德国美因茨Max Planck研究所分子光谱学小组(主要合作者Mischa Bonn教授和Tobias Weidner博士)之间的一个新的合作研究项目的催化剂。2012年夏天，研究人员将进行为期两周的计划访问，详细讨论将计算机模拟与蛋白质表面实验相结合的新计算方法。被吸附的蛋白质或酶与表面之间的相互作用对控制该界面的取向和稳定性至关重要。仅举几个例子，蛋白质-表面相互作用支配着生物材料功能、传感器和生物燃料电池。尽管这一点非常重要，但我们目前还没有能力确定这些系统的分子级结构细节。人们认为，所提出的基于分子动力学(MD)的蛋白质/表面相互作用的模拟方法可以与MPI Mainz的实验小组使用的技术紧密结合。将这些方法结合起来具有巨大的潜力，但需要进行一次短暂的规划访问，以确定具体的示范系统和筹资机会。

This proposal is catalyzing a new collaborative research project between the research group of Jim Pfaendtner (PI) at University of Washington and the Molecular Spectroscopy Group at the Max Planck Institute in Mainz, Germany (key collaborators Prof. Dr. Mischa Bonn and Dr. Tobias Weidner). In the summer of 2012 the researchers will have a two-week planning visit to discuss in detail a new computational methodology for coupling computer simulations with protein-surface experiments. The interactions between an adsorbed protein or enzyme and a surface are critical to controlling the orientation and stability of this interface. To name only a few examples, protein-surface interactions govern biomaterial function, sensors and biofuel cells. In spite of this great importance, we currently do not have the ability to determine the molecular-scale structural details of these systems. It is believed that the proposed molecular dynamics (MD) based simulation approaches of protein/surface interactions can tightly couple with the techniques used by the experimental group at MPI Mainz. Combining these approaches holds great potential, but a short planning visit is required in order to identify specific model systems and funding opportunities.