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Structural Bioinformatics for Drug Discovery and Role of High Performance Computing

The CHPC invites you to attend the 7th Research seminar to take place on Friday, 26 May 2017 from 12:00 – 13:00, at the CHPC.

The seminar will be presented by invited speaker: Prof Özlem Taştan Bishop from the bioinformatics unit at the Department of Biochemistry and Microbiology, Rhodes University. Özlem received her PhD from the Max-Planck Institute for Molecular Genetics and Free University, Berlin, Germany in 2003. Her broad research interest is comparative genomics and structural bioinformatics.

Tttle: Structural Bioinformatics for Drug Discovery and Role of High Performance Computing


Structural bioinformatics focuses on the identification and analysis of structure, dynamics and interaction of biological macromolecules in 3D space, and plays an important role at every stage of the computer-assisted drug research and development process. This talk focuses on some of our structural bioinformatics research in the field of drug discovery that uses high performance computing. Examples include hit identification in falcipains for malarial research; analysis of the effects of non-synonymous SNPs in cardiovascular disease related proteins renin and angiotensinogen; and identification of dynamic conformations and allosteric binding sites that are not available from crystal structures for antibiotic development via analysis of E. coli heat shock protein 70 (Hsp70).

In order to attend the seminar, RSVP by sending an e-mail with your full name, field of research and affiliation to This email address is being protected from spambots. You need JavaScript enabled to view it. and This email address is being protected from spambots. You need JavaScript enabled to view it. before 25 May 2017

Last Updated on Thursday, 18 May 2017 12:51

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Material Science Codes

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DL_POLY Performance Benchmarking and Scaling

Last Updated on Thursday, 18 August 2016 10:12

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Lengau Cluster

Lengau Cluster 

CHPC has of 7 June 2016, unveiled a brand new machine and she is called Lengau, seTswana for Cheetah. The peta-scale system consists of Dell servers, powered by Intel processors, using FDR InfiniBand by Mellanox and is managed by the Bright Cluster Manager. 





Intel ® Xeon ®

Intel ® Xeon ® E7-4850

CPU Clock

2.6 GHz

2.2 GHz

CPU Cores



Number of Nodes




148.5 TB

5 TB

Rpeak 1.307 PFlops
Rmax 1.029 PFlops


FDR  Infiniband Network


Shared Storage

4 PB Lustre Storage

Launch Date

7 June 2016

7 June 2016


Last Updated on Wednesday, 03 May 2017 13:26

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Computational Fluid Dynamics Codes

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Evaluating parallel scaling with typical real-world scaling

Last Updated on Thursday, 18 August 2016 09:26

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CHPC in the News

SA crunches into the collider data grid

South Africa has joined the computing grid for the largest particle accelerator in the world, the Large Hadron Collider (LHC).
The collider, which straddles the border between France and Switzerland and is about 100m underground, is a massive particle accelerator, owned by the European Organisation for Nuclear Research (Cern).

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Cultivating HPC in South Africa

When you think of high-performance computing on a global level, heavy hitters from the US, Europe and Asia may spring to mind. But the democratization of HPC has brought an array of new entrants eager to climb this latter. In South Africa, for example, an emphasis on research and development is helping the nation to not only improve the lives of its citizens, but also make a name for its academic and scientific community along the way.

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CHPC Propels Supercomputing in South Africa

Over at TOP500.org, CHPC Communications Manager Noxolo Moyake describes how the South African Center for High Performance Computing is fostering the use of supercomputing in the region.

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Establishing the Footprint of an African HPC Centre – Creating and Sustaining HPC in South Africa

Increasing investment in research in many western countries is still a matter that sparks debate and maybe even controversy. But increasing research investment in Africa by an African government is a whole new ballgame. The continent continues to battle bread-and-butter challenges, but in 2006, South Africa saw research investment as a tool to drive social and economic development.

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Last Updated on Tuesday, 09 June 2015 11:30

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CHPC in the News

CHPC SAGrid Cluster Available

Documentation for users:

Dirisa Storage Unit Available

Lengau Cluster Available

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