Research Areas
Computational Modeling of Biological Systems Research Group
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 s 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 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?