Cluster Ohio Sites
Computational Study of Ligand-Protein-Nanofiber Interactions for the Development of Biosensors
Dr. Jianping Zhu
Department of Theoretical and Applied Mathematics|
University of Akron
Alper Buldum
Department of Physics
University of Akron
Zhong-Hui Duan and Timothy O'Neil
Department of Computer Science
University of Akron
Alexei Sokolov
Department of Polymer Science
University of Akron
Ping Wang
Department of Chemical Engineering
University of Akron
Summary
The cluster will be used for an interdisciplinary research project on the computational study of ligand-protein-nanofiber interactions for the development of biosensors, and a number of other on-going research projects in the five departments represented by the PIs at the University of Akron. The main approach of the research is multiscale molecular dynamics (MD) and quantum mechanics (QM) simulations using high performance cluster computing and grid computing. More specifically, the PIs will
(1) develop efficient parallel algorithms for MD simulations;
(2) develop multiscale MD and QM simulation models for ligand-protein-nanofiber interactions;
(3) develop a grid-based simulation system with new parallelization method;
(4) develop efficient loop scheduling techniques; and
(5) combine computational simulations with experimental results to study ligand-protein-nanofiber interactions for the design and construction of novel nanostructure based biosensors.
The Itanium cluster and the Cluster Ohio project will have an enormous and immediate impact on the proposed research. They will also significantly enhance interdisciplinary collaborations at the University of Akron, provide a valuable resource for teaching of parallel computing and simulation methods in upper division and graduate level courses, and facilitate incorporation of the latest research into existing courses in mathematics, computer science, biochemical engineering, physics, and polymer science.
Installation Date
TBD
Configuration
16 node (32 733 MHz Intel Itanium processors) SGI 750 System |
