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High Performance Computing and Enabling Technologies for Nano and Bio Systems and Interfaces

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Technical Report

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North Carolina A and T State University Greensboro

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The understanding bio-nano interactions through high performance computational modeling is essential for molecular discovery and health monitoring in extreme environments military medicine. Building upon the presence of molecular level features at the nano level, the project efforts focused on the molecular and multi-scale modeling of biological relevance. These investigations encompassed Computational molecular dynamics modeling of protein aptamer interactions and their relevance in aptamer based biosensors for detection of disease biomarkers Development of coarse grain modeling approaches demonstrated via high performance computational modeling of micellar nanocarriers for medicinal drug delivery Computational modeling studies of fullerene based molecular therapeutic agents Molecular Dynamics modeling analysis of biomolecules in binary solvents computational methods for peptide-aptamer binding. The volume, complexity and speed of generation of data in multi-scale modeling and complex large scale high performance computing demand of automated techniques to understand the use of this data. Enabling technologies for intelligent data mining and algorithms for data analysis of protein aptamer interaction systems were developed. All research investigations contributed to the research education, and training of several graduate students and researchers resulting in technical publications, MS thesis and Ph.D. dissertation. The project efforts and the detailed discussions in this report are aligned along these lines.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Biology
  • Computer Systems Management and Standards

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