LEADER Contents Facilitating access to HPC
HPC integrators and cloud providers play an integral role in facilitating access to computing architectures for scientific research and discovery
Tech Focus: Cloud
A roundup of cloud technologies available to researchers Tech Focus: Software tools
A round-up of software tools available for HPC users Climate in the clouds
Laboratory informatics Drug discovery
Genomics Accelerating drug pipelines
The rise of AI and quantum technology are driving new methods of analysis for new drugs
Modelling and simulation Multibody simulation
Multibody Dynamics simulations are now a vital tool for today’s engineers to understand and improve the performance of a vast range of dynamic systems, reports Gemma Church
Resources News
A roundup of the latest news stories in scientific computing Suppliers’ directory
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www.scientific-computing.com | @scwmagazine 10 12 14
Climate research is becoming increasingly important and driving new investment in HPC systems and support from cloud computing
Summer 2022 l Issue 180
Robert Roe Editor
High performance computing A quantum leap
As quantum technology matures, several different hardware technologies are showing promise, finds Robert Roe
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AI is driving new methods in the search for new drugs and medicines, reports Robert Roe
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Graph databases and open source software are enabling researchers to derive greater insights from genomics data, finds Sophias Ktori
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This issue of Scientific Computing World has a strong focus on the emerging technologies and applications that are driving scientific discovery and the tools that help facilitate access to computing frameworks. The rise in emerging computing paradigms, such as AI and quantum computing, will shape the future of how scientists carry out research. But accessing these technologies and putting them to best use is a challenge. Cloud computing is one way researchers can gain access, however, it is just as important for the development of new technologies to have multiple viable options available to users, so they can make use of these resources in a way that suits them or their organisations. Emerging technologies and
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applications will continue to rise, but adoption relies on access and ease of use, not just delivering the highest performance. On page 4, the HPC coverage begins with a feature looking at the development of quantum computing and its integration with classical computing systems – including HPC. Starting on page 8, there is a feature exploring the role of integrators and cloud computing providers in facilitating access to HPC AI. On pages 10 and 12, respectively,
we have this issue’s two tech-focus articles, which detail cloud and software tools. Rounding out the HPC section of this issue we have an article that looks at weather and climate simulation and the role that cloud computing plays in helping researchers to gain access to advanced computing architectures. Coverage of the laboratory informatics
market begins on page 16, with a feature looking at the use of AI in modern drug discovery workflows. On page 20, Sophia Ktori takes a look at the development of genomics software and how this is accelerating scientists’ ability to analyse massive data sets. The modelling and simulation feature on page 24 explores how multibody simulation is used across many engineering disciplines and helps engineers to address challenges in the design and development process.
@scwmagazine Summer 2022 Scientific Computing World 3
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