A Mayo Clinic researcher is the first to develop a series of three-dimensional (3D) models of an enzyme responsible for the replication of the deadly SARS (Severe Acute Respiratory syndrome) virus.
These instantaneous “structures-in-time” are central to designing an anti-SARS drug -- and are therefore a welcome advance as the virus continues to threaten public health.
The structure and dynamics of the SARS viral enzyme, called chymotrypsin-like cysteine proteinase, is described in the online version of the journal Proteins: Structure, Function, and Bioinformatics. Mayo Clinic researcher Yuan-Ping Pang, Ph.D., a chemist and head of the Computer-Aided Molecular Design Laboratory, reports results produced by the terascale computer he designed, built and managed. Using 800 PC processors harnessed together, Dr. Pang analyzed the SARS viral genome and built, atom by atom, the instantaneous 3D structures of the viral enzyme -- each of which is composed of 8,113 atoms -- just 20 days after the SARS viral genome was made public.
By performing exceptionally large-scale computer simulations, which his powerful computer system is capable of performing, Dr. Pang was able to quickly and correctly convert a genomic sequence into the 3D structures of a protein that encodes the blueprint for an anti-SARS drug. This ability is crucial in digesting the information available from the emerging fields of genomics and proteomics and in combating emerging infectious diseases. This work also demonstrates the successful use of low-cost, “homemade” computers for large-scale simulations of biological systems.