3 research outputs found
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Model-building codes for membrane proteins.
We have developed a novel approach to modeling the transmembrane spanning helical bundles of integral membrane proteins using only a sparse set of distance constraints, such as those derived from MS3-D, dipolar-EPR and FRET experiments. Algorithms have been written for searching the conformational space of membrane protein folds matching the set of distance constraints, which provides initial structures for local conformational searches. Local conformation search is achieved by optimizing these candidates against a custom penalty function that incorporates both measures derived from statistical analysis of solved membrane protein structures and distance constraints obtained from experiments. This results in refined helical bundles to which the interhelical loops and amino acid side-chains are added. Using a set of only 27 distance constraints extracted from the literature, our methods successfully recover the structure of dark-adapted rhodopsin to within 3.2 {angstrom} of the crystal structure
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Implementation of a data fusion algorithm for RODS, a real-time outbreak and disease surveillance system.
Due to the nature of many infectious agents, such as anthrax, symptoms may either take several days to manifest or resemble those of less serious illnesses leading to misdiagnosis. Thus, bioterrorism attacks that include the release of such agents are particularly dangerous and potentially deadly. For this reason, a system is needed for the quick and correct identification of disease outbreaks. The Real-time Outbreak Disease Surveillance System (RODS), initially developed by Carnegie Mellon University and the University of Pittsburgh, was created to meet this need. The RODS software implements different classifiers for pertinent health surveillance data in order to determine whether or not an outbreak has occurred. In an effort to improve the capability of RODS at detecting outbreaks, we incorporate a data fusion method. Data fusion is used to improve the results of a single classification by combining the output of multiple classifiers. This paper documents the first stages of the development of a data fusion system that can combine the output of the classifiers included in RODS
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Optimization of large-scale heterogeneous system-of-systems models.
Decision makers increasingly rely on large-scale computational models to simulate and analyze complex man-made systems. For example, computational models of national infrastructures are being used to inform government policy, assess economic and national security risks, evaluate infrastructure interdependencies, and plan for the growth and evolution of infrastructure capabilities. A major challenge for decision makers is the analysis of national-scale models that are composed of interacting systems: effective integration of system models is difficult, there are many parameters to analyze in these systems, and fundamental modeling uncertainties complicate analysis. This project is developing optimization methods to effectively represent and analyze large-scale heterogeneous system of systems (HSoS) models, which have emerged as a promising approach for describing such complex man-made systems. These optimization methods enable decision makers to predict future system behavior, manage system risk, assess tradeoffs between system criteria, and identify critical modeling uncertainties