Creating commercial drugs these days seems to require more time at the keyboard than in the lab as these drugs can be designed on a computer long before any chemicals are combined.
Computer-based simulations test the design created by the theoretical chemist and quickly indicate any potential problems or enhancements.
This process generates data, and lots of it. So in order to provide University of Western Australia (UWA) chemistry researchers with the power to perform these big data simulations the university built its own supercomputer, Pople.
Dr Amir Karton, head of UWA’s computational chemistry lab says the supercomputer is named after Sir John Pople who was one of the pioneers of computational chemistry for which he won a Nobel Prize in 1998.
“We model very large systems ranging from enzymes to nano materials to design proteins, drugs and catalysts, using multi-scale theoretical procedures, and Pople was designed for such simulations,” Karton says.
“These simulations will tell you how other drugs will interact with your design and what modifications you will need to do to the drug to make it more effective.”
Pople was designed by UWA and while it is small compared to Magnus at the Pawsey Supercomputing Centre it gives the researchers exactly what they want.
That being a multi-core processor, a large and very fast local disk as well as 512 GB of memory in which to run the simulations.
Magnus’ power equivalent to 6 million iPads
While Magnus has nearly 36,000 processors—processing power equivalent to six million iPads running at once—Pople has just 2316 processors.
But, Magnus was designed with large computational projects like the Square Kilometre Array in mind whereas Pople provides such services to individual users.
Dr Dean Taylor, the faculty’s systems administrator says the total amount of memory available to Pople amounts to 7.8 TB, and the total amount of disk space is 153 TB, which could fill almost two thousand 80 GB Classic iPods.
By comparison a top-of-the-range gaming PC might have four processors, 16 GB of memory and a 2 TB disk drive.
A large portion of the Intel Xeon processors (1896 cores) were donated by Perth-based geoscience company DownUnder GeoSolutions.
DownUnder GeoSolutions’ managing director Dr Matthew Lamont says it is the company’s way of investing in the future.
Pople will also assist physics and biology research involving the nature of gravitational waves and the combustion processes that generate compounds important for seed germination.
– Chris Marr
This article was first published by ScienceNetwork Western Australia on 30 April 2016. Read the original article here.
