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.

Public Health Relevance

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.

Agency
National Institute of Health (NIH)
Institute
National Heart, Lung, and Blood Institute (NHLBI)
Type
Research Program Projects (P01)
Project #
5P01HL107152-04
Application #
8669121
Study Section
Special Emphasis Panel (ZHL1-CSR-H)
Project Start
Project End
Budget Start
2014-06-01
Budget End
2015-05-31
Support Year
4
Fiscal Year
2014
Total Cost
$51,277
Indirect Cost
$16,978
Name
Virginia Commonwealth University
Department
Type
DUNS #
105300446
City
Richmond
State
VA
Country
United States
Zip Code
23298
Verespy 3rd, Stephen; Mehta, Akul Y; Afosah, Daniel et al. (2016) Allosteric Partial Inhibition of Monomeric Proteases. Sulfated Coumarins Induce Regulation, not just Inhibition, of Thrombin. Sci Rep 6:24043
Wood, Jeremy P; Baumann Kreuziger, Lisa M; Desai, Umesh R et al. (2016) Blocking inhibition of prothrombinase by tissue factor pathway inhibitor alpha: a procoagulant property of heparins. Br J Haematol 175:123-32
Holman, Holly A; Tran, Vy M; Kalita, Mausam et al. (2016) BODIPY-Conjugated Xyloside Primes Fluorescent Glycosaminoglycans in the Inner Ear of Opsanus tau. J Assoc Res Otolaryngol 17:525-540
Iwase, Hayato; Ekser, Burcin; Hara, Hidetaka et al. (2016) Thyroid hormone: relevance to xenotransplantation. Xenotransplantation 23:293-9
Mosier, Philip D; Chiang, Meng-Jung; Lin, Zhengshi et al. (2016) Broad Spectrum Anti-Influenza Agents by Inhibiting Self-Association of Matrix Protein 1. Sci Rep 6:32340
Sawant, Kirti V; Poluri, Krishna Mohan; Dutta, Amit K et al. (2016) Chemokine CXCL1 mediated neutrophil recruitment: Role of glycosaminoglycan interactions. Sci Rep 6:33123
Sepuru, Krishna Mohan; Rajarathnam, Krishna (2016) CXCL1/MGSA Is a Novel Glycosaminoglycan (GAG)-binding Chemokine: STRUCTURAL EVIDENCE FOR TWO DISTINCT NON-OVERLAPPING BINDING DOMAINS. J Biol Chem 291:4247-55
Mitsuhashi, Shuji; Feldbrügge, Linda; Csizmadia, Eva et al. (2016) Luminal Extracellular Vesicles (EVs) in Inflammatory Bowel Disease (IBD) Exhibit Proinflammatory Effects on Epithelial Cells and Macrophages. Inflamm Bowel Dis 22:1587-95
Sepuru, Krishna Mohan; Nagarajan, Balaji; Desai, Umesh R et al. (2016) Molecular Basis of Chemokine CXCL5-Glycosaminoglycan Interactions. J Biol Chem 291:20539-50
Mehta, A Y; Mohammed, B M; Martin, E J et al. (2016) Allosterism-based simultaneous, dual anticoagulant and antiplatelet action: allosteric inhibitor targeting the glycoprotein Ibα-binding and heparin-binding site of thrombin. J Thromb Haemost 14:828-38

Showing the most recent 10 out of 107 publications