Molecular level material design system based on fundamental IT technology

在第一年，我开发了一个计算材料设计原型系统，并对作业调度进行了基本的性能评估。原型系统采用主从模型，其中一种简单的作业调度方法是主从分配作业。这种方法可能会造成瓶颈，所以我对其性能进行了检查。作为性能评估的结果，我意识到该方法不会对材料设计模拟造成瓶颈。在第二年和第三年，我研究了scFv电容评估仿真。从而实现了单链抗体分子的简化模型，为单链抗体芯片级模拟做好了准备。未来的工作将是在材料设计系统上对scFv电容评估进行详尽的模拟。

In the first year, I developed a prototype system for computational material design and executed fundamental performance evaluation about job scheduling. The prototype system uses master-slave model and one of the simple job scheduling method is master distribution of the jobs among slaves. The method may cause bottleneck so that I examined the performance. As the result of the performance evaluation, I realized the method would not cause bottleneck for the material design simulations. In the second and third years, I studied scFv capacitance evaluation simulation. As the result, simplified model for scFv molecules are realized so that preparation for scFv chip level simulation. The future work will be about exhaustive simulations for scFv capacitance evaluation on the material design system.