RUI: Investigations of Interfacial Adsorption of Antifreeze Proteins

这项工作的总体目标是通过进行显式和隐式冰/AFP/水计算机模拟来推进对冰/水界面抗冻蛋白（AFP）相互作用的理解，实验研究冰晶生长及其被AFP修饰，以及合成类似物的开发和测试。由于该系统中分子界面相互作用的巨大复杂性，该项目的成功只有通过互补的计算和实验方法才能实现。为了实现这一目标，工作将集中在以下任务上：模拟两种类似的AFPs（冬季比目鱼和短刺鱼），探索用于研究和分析抗冻活性的低温显微镜程序，以探索AFPs与冰之间的相互作用。利用模拟数据和低温显微镜结果，将合成抗冻类似物并测试其非聚合抗冻活性。这些合成类似物将在模拟实验中以及通过片状冷却和纳升渗透法进行研究。这项工作的总体意义将是为抗冻蛋白的作用机制建立一个全面、统一的理论。此外，这项工作的结果将为蛋白质和多肽如何改变晶体生长提供基本的理解。最后，这项研究的结果将对社会产生巨大的影响。受影响的领域包括食品工业（食品保鲜等）、农业工业：对霜冻敏感的作物（水果和蔬菜）的防冻燃料添加剂，以及航空工业（除冰机）。＊＊＊

9723271 Madura The overall goals of this work are to advance the understanding of the interactions of antifreeze proteins (AFP) at the ice/water interface by performing explicit and implicit ice/AFP/ water computer simulations, study experimentally ice crystal growth and its modification by AFPs, and the development and testing of synthetic analogs. Due to the great complexity of the molecule-interface interactions in this system the success of this project is only possible through a complementary computational and experimental approach. To achieve the objectives, work will focus on the following tasks: The simulation of two similar AFPs (winter flounder and shorthorn sculpin) Cryogenic microscopy procedures for studying and analyzing antifreeze activity will be explored to probe the interactions between AFPs and ice. Using the simulation data and cryomicroscopy results, antifreeze analogs will be synthesized and tested for noncolligative antifreeze activity. These synthetic analogs will be studied in simulation experiments as well as by splat cooling and nanoliter osmometry. The overall significance of this work will be the development of a comprehensive, unified theory for the mechanism of action for antifreeze proteins. In addition the results from this work will provide a basic understanding how proteins and polypeptides can modify crystal growth. Finally, the results from this study will have an enormous impact on society. Areas of impact include the food industry (food preservation, etc.), agricultural industry: frost sensitive crops (fruits and vegetables) antifreeze fuel additives, and aircraft industry (de-icers). ***