CCAST is being used to evaluate the mechanical response of a biological nanocomposite and montmorillonite clay-fluid interactions by researchers in NDSU's Department of Civil Engineering and Construction. Professor Dinesh R. Katti and his team are striving to develop and test multiscale modeling tools and evaluate how changes at molecular and nanometer length scales influence the macroscale properties.
A three-dimensional model to simulate interactions among plants and soil systems was developed using CCAST by Professor Mario E. Biondini, Department of Animal and Range Sciences. The model 3DMIPS is used to investigate links between biological diversity, nutrient cycling, nutrient retention, water quality, productivity, stability and sustainability of natural and managed ecosystems.
"CCAST resources have been invaluable since implementations of the model required large memory and disc storage as well as high execution speeds for both its three-dimensional nature and the fine spatial grain needed to model water and nutrient flows at the root surface level," Biondini said.
DataMIMETM, an internationally recognized data mining software system developed by Professor William Perrizo of computer science, is based on a patent-pending vertical data mining approach using Predicate-trees or P-trees. His team developed DataMIMETM on a Beowulf cluster and plans to port the system to the CCAST's Altix CC-NUMA to see how it performs in that environment.
Quantum Chemical Calculations
Metal ions play many important roles in biology. Among them is the facilitation of crucial biochemical reactions by proteins and enzymes. Professor Kenton Rodgers and his colleagues in the NDSU Department of Chemistry, Biochemistry and Molecular Biology are able to carry out high-level quantum chemical calculations on iron- and zinc-containing proteins by virtue of their access to the CCAST. The results of these calculations are providing valuable insight into the chemistry of these fascinating and biomedically relevant molecules.
Studying Enzyme Structure
Enzymes involved in cancer metastases, arthritis, stroke and other diseases are the focus of research being conducted by Professor Stefan Balaz and his research team in College of Pharmacy . Balaz's group is working to understand subtle structural differences among individual members of the enzyme family and using them to target enzyme inhibitors that are active in the disease states and to avoid enzymes participating in normal processes, like growth and wound healing. The researchers are using CCAST hardware and software for computational optimization of potential inhibitors of matrix metalloproteinases.