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Issue 134 February/March 2014 CONTENTS Laboratory Informatics Multi-tasking masters

Sophia Ktori investigates how contract research organisations are using HPC to get the best out of pharmaceutical data

Apps showing the way for informatics

Robert Roe finds out how science apps are being used more and more for cheminformatics workflows

LIMS on show

We preview three events featuring laboratory informatics News

High-Performance Computing HPC: the year ahead

John Barr predicts what 2014 has in store for the world of high-performance computing

Big data and small files

Tom Wilkie rounds up some recent releases that are facing up to new challenges presented by storage requirements

Bridging the skills gap

Distance learning techniques could help train the next generation of computational scientists, says James Osborne

News Applications Compound benefits

Siân Harris reports on how computers are playing an important role in the development of new chemical compounds


Resources Events diary

Suppliers' directory Inside view

John Hammersley describes a new tool designed to help authors write new papers


Production editor Tim Gillett Specialist reporters Robert Roe, Siân Harris, Sophia Ktori Circulation/readership enquiries Pete Vine

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31 30 29 24 14 16 18 10 4

Education, education, education

Te recurrent theme in this issue of Scientific Computing World is a shortage of application soſtware capable of taking full advantage of the range and diversity of hardware available to scientists today. A principal reason for this shortage is a lack of skilled personnel. Tose that understand the science – domain

specialists, as the jargon has it nowadays – are reluctant to divert their time away from science to learn how to write highly parallel code that can run on conventional processors in cluster computers, let alone the hybrid architectures of accelerators as well as ARM and Texas Instruments processors coming in from the mobile phone and embedded systems industries. In addition, specialists coming out of the universities with degrees in IT have themselves seldom been exposed to parallel programming or even to Fortran. John Barr sets out the situation in his

overview on page 18, James Osborne offers some novel ideas on how to plug the skills gap using distance-learning techniques on page 29, and Siân Harris highlights the impact on computational chemistry on page 31. Te diversity of computing techniques open

to scientists and engineers is growing: while technology is transforming high-performance computing, mobile apps are helping chemists and biologists to work faster and more easily. But again, as Robert Roe’s article on page 10 demonstrates, there is a need for industry leadership if the benefits are to flow through. Te former UK Prime Minister, Tony Blair,

once described his priorities as ‘Education. Education. Education.’ It is an idea whose time has come for scientific computing also.

Tom Wilkie Editor-in-chief


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