The Chemistry and Biology of Heparan Sulfate'program project consists of several supporting Cores. This document describes the 'Computational Chemistry and Biology Core'. This Core will be co-ordinated by Dr. Mosier of Virginia Commonwealth University. This Core will be established to primarily address the computational requirements of the PEG and secondarily to serve the needs of the wider glycoscience community. The primary objectives of the Core will be: 1) to perform computational analyses related to the PEG, which will include the Combinatorial Virtual Library Screening (CVLS) experiments;2) to set up, maintain and periodically update the hardware and software required for such analyses;3) to provide on-site and distance-based training for post-doctoral fellows and other scientists of the PEG;4) to facilitate communication among the members of the PEG;5) to disseminate tools, data, and other relevant information to members of the PEG;and 6) to develop advanced computational tools and protocols for better understanding of GAG-protein interactions.
The Computational Chemistry and Biology Core will support the 'The Chemistry and Biology of Heparan Sulfate'program project on all aspects of computational experimentation. The PEG proposes to utilize computational chemistry and biology in the design of heparan sulfate molecules that are potentially useful in the treatment of thrombotic and inflammatory disorders as well as resolve coagulation problems observed in during pig to non-human primate xenotransplantation.
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