MRI: Acquisition of a Computer Cluster based on Graphical Processing Units (GPU

通过主要研究仪器（MRI）项目和化学部门的奖励，来自加州理工学院的Thomas F. Miller教授及其同事John F. Brady, William a . Goddard， Zhen-Gang Wang和Niles a . Pierce将获得一个具有图形处理单元的计算机集群。该提案将加强软物质行为/模拟等各种领域的研究。这些项目包括研究核酸、蛋白质和酶系统的合理设计，蛋白质和分子马达的构象动力学，酶催化的电子转移和氢转移动力学，跨膜信号传导和运输过程，膜粘附成核，蛋白质在细胞膜上的分泌，凝胶的形成，环状聚合物混合物的动力学，以及基于聚合物的组织工程。计算机集群是一组相互连接的处理器，它们协同工作以实现比单个计算机更强大的计算能力。这些是用来研究复杂的问题，使用基于理论模型和程序的计算方法。这种计算通常与实验数据结合使用，使化学家和生物化学家能够更好地理解许多类型的复杂化学和生物现象。这个资源将被学生和教师用来开发基于图形处理单元（gpu）而不是cpu的计算机集群的使用。这种方法可以加速计算和模拟，从而可以研究更大、更复杂的系统。

With this award from the Major Research Instrumentation (MRI) program and the Chemistry Division, Professor Thomas F. Miller and colleagues John F. Brady, William A. Goddard, Zhen-Gang Wang and Niles A. Pierce from the California Institute of Technology will acquire a computer cluster with graphical processing units. The proposal will enhance research in a variety of areas characterized as soft matter behavior/simulations. The projects include investigations aimed at the rational design of nucleic acid, protein and enzyme systems, conformational dynamics of proteins and molecular motors, enzyme-catalyzed electron-transfer and hydrogen-transfer dynamics, trans-membrane signaling and transport processes, the nucleation of membrane adhesion, protein secretion across a cellular membrane, the formation of gels, the dynamics of ring-polymer mixtures, and polymer-based tissue engineering.A computer cluster is a group of linked processors that work in concert to achieve vastly more computational power that individual computers. These are employed to investigate complex problems using computational methods based on theoretical models and programs. Such calculations, often used in conjunction with experimental data, allow chemists and biochemists to better understand many types of complex chemical and biological phenomenon. This resource will be used by students and faculty to develop the use of computer clusters based on graphical processing units (GPUs) rather than CPUs. This approach can speed up calculations and simulations enabling larger, more complex systems to be investigated.