UNIVERSITY OF FLORIDA
Our long-term goal in grant GM066859 (Bioinorganic Chemistry of Nickel: The Ureases and Nikr) is to understand protein structure, function and dynamics. Furthermore, the proposal is focused on understanding the fundamental aspects of bioinorganic biocatalysis and on metal ion homeostasis and regulation. The tools we use are those of theoretical chemistry. A major tool we use to study metalloproteins is ab initio quantum mechanics (QM) and with numerous new algorithms and parallelization strategies now available we will use QM to refine NMR and X-ray structures of metalloproteins and to provide insights into small molecule binding and protein folding. The present proposal requests funds to purchase a compute cluster to facilitate our computational research. The requested resource is expected to enhance my groups productivity by 3-5-fold and will allow us to carry out even more sophisticated calculations with the enhanced computer resources.