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

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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.