Projects

1. Computational Biology

a. gK and UL20 protein structure prediction and interaction

Understanding the secondary and ternary structures of gK and UL20 could greatly facilitate predicting functional domains of each protein that may be involved in multiple functions through the virus lifecycle. In this project, Dr. Bai, Dr. Yang and the graduate students are colaborating with Dr. Kousoulas group at LSU Veterinary Medicine, using related computational tools to predict second order protein structures of gK and UL20. This is a two year $50,000.00 /yr LBRN funded project. Dr. Bai is the principal investigator and Dr. Khosravi and Dr. Kousoulas are the mentors. Two graduate students, Kimberly Lyles(LONI fellowship supported) and Neelima Rama , are working on this project. This is also supported by LONI internal proposal.

b. 8R-Lipoxygenase(LOX) and arachidonic acid (AA) interaction

Lipoxygenases (LOX) play pivotal roles in the biosynthesis of leukotrienes and other biologically
active eicosanoids derived from arachidonic acid. Recently Dr. Newcomer studied the 1.8 Å crystal structure of the 8R LOX and proposed a U channel model. Dr. Bai, Dr. Yang, and graduate student Tianchuan Du(Michael) are studying the AA - 8R LOX interaction utilizing the ACM and NAMD. This project was selected by LBRN and was submitted to NIH for funding.

2. Computational Material Study

a. New highly reflective thermal barrier coatings simulation

Thermal barrier coatings (TBCs) are used in the hot section of rocket engines and jet engines to safeguard the engines under extreme working temperature, ~1600ºC. In this project, Southern researcher, Dr. Yang and graduate students, Raghuveer R. Patlolla and Goldie C. Jordan are doing computer simulation on ZrO2/Al2O3 interface and doped YSZ, while Dr. Guo's research group at LSU is doing plasma spray experiment with spattering in colaborate with NASA scientists. This project was funded by NASA LaSPACE and EPSCoR – BoR with three closely related grants. One for one year with total budget $61,125.00 /yr, One for one year with $29,905/yr, and one for three years with a total budget 1.5 million starting from October 2009. This is supported by LONI.

b. NAMD result reduced basis set analysis

Colaborating with Dr. Finley, Dr. Yang will test whether the reduced basis set method is applicable for large systems such as protein interwinding in the membrane. If it is successful, we'll further implement into a broad scale bio-systems. If not, further strictly theoretical analysis may be needed. This project is supported by LONI first year proposal.

3. Research Outreach