Research Areas
Education & Outreach
The education and outreach initiative addresses the problem of the loss of Mississippi's STEM talent by recruiting/retaining promising students in computational majors at Mississippi's research institutions. The approach is to expand existing and develop new program components which include partnerships between Mississippi's institutions of higher learning (2- and 4-yr research and non-research institutions) and provide secure pathways for students in computational science majors with intervention at various levels from high school to a baccalaureate degree and onto graduate school. Research is the key component used to address these challenges.
Computational Modeling of Biological Systems Research Thrust
Advanced object-oriented CFD software is being developed. The concept innovatively integrates geometry, analysis, and design using a forward-looking approach. The ultimate goal is to develop a robust framework that CFD researchers can plug into and develop their own specialties and interests as well as any contractual deliverables (multi-phase, aero-elasticity, sens. analysis, turbulence transition, multi-physics). Recent progress has been made in developing non-manifold topology, novel polyhedral mesh representations, and basic discretization classes for convection, diffusion, and source terms. This software will be used in the computational modeling component of the NSF ESPCoR project.
Computational Biology Research
We have developed the AgBase database as a repository for functional genomics annotations (Gene Ontology annotations) of gene products from agricultural species. We are one of only 15 research groups world wide who can provide Gene Ontology annotations for the Gene Ontology Annotation database. These annotations are subsequently published in the Uniprot database. Our annotations address the needs for biologists who are working with economically important species rather than model organisms.
Computational Biology
Biology, a complex branch of science, ranges from molecules within cells to ecosystems and includes enormous datasets, common place in post-genomic biology. The challenge of understanding these complex biological systems and their interrelationships requires computing power for data accumulation, manipulation and modeling. To reach national prominence in this area, biological science programs must integrate computational sciences and biology. The computational biology area builds on existing strengths in: supercomputing; graduate programs, especially the Ph.D. and M.S. degrees in computational science with emphases in biology, computer science, physics, or mathematics and in engineering; and existing research in computational biology.
Computational Chemistry
Self-assembled monolayers (SAMs) are molecular films that form spontaneously on solid surfaces. These systems have been the subject of intense research in recent years, both experimental and computational. This level of interest is related to their importance in wetting phenomena, tribology, chemical and biological sensing, optics and nanotechnology. Among the many varieties of SAMs, alkanethiol molecules on the Au(111) surface have been given special attention because of the relative simplicity of their structure, their highly stable and ordered SAM patterns, and the ease of preparing the Au(111) surface. Despite the apparent simplicity of this system, its observation in various experiments has led to controversial results. Among the much-debated key issues are two related questions:
- Does S-H bond dissociation occur upon deposition of an alkanethiol molecule on the gold surface?
- Do the alkanethiol adsorbates dimerize on the Au(111) surface?