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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

Abstract

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

Click on the below link to download the PDF

DL_POLY Performance Benchmarking and Scaling

Last Updated on Thursday, 18 August 2016 10:12

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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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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. 

SYSTEM NAME

LENGAU CLUSTER

FAT NODES

CPU

Intel ® Xeon ®

Intel ® Xeon ® E7-4850

CPU Clock

2.6 GHz

2.2 GHz

CPU Cores

32832

280

Number of Nodes

1368

5

Memory

148.5 TB

5 TB

Rpeak 1.307 PFlops
Rmax 1.029 PFlops

Interconnect

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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CHPC in the News

CHPC SAGrid Cluster Available

Documentation for users:

Dirisa Storage Unit Available

Lengau Cluster Available

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