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Primeur weekly 2017-07-10

Focus

ELIXIR is working hard trying to find a common Key Performance Indicator vocabulary between research infrastructures ...

HPC in Asia - Status report from China ...

Quantum computing

Atos launches the highest-performing quantum simulator in the world ...

New method could enable more stable and scalable quantum computing, Penn physicists report ...

Focus on Europe

UK Atomic Weapons Establishment awards Atos contract to support research ...

Atos launches world-first prescriptive Security Operations Center (SOC) with automated response ...

Four European supercomputing centres join forces in procurement process for innovative HPC systems ...

ELIXIR publishes its 2016 Annual Report ...

MareNostrum 4 begins operation ...

GÉANT appoints Erik Huizer as Interim CEO ...

Middleware

NEC accelerates machine learning for vector computers ...

Hardware

Argonne's Theta supercomputer goes online ...

Mellanox introduces Spectrum-2, world's most scalable 200 and 400 Gigabit Open Ethernet switch solution ...

June 2017 TOP500 list shows InfiniBand continues to be the interconnect of choice for high performance computing and Artificial Intelligence ...

Applications

Researchers at the University of Texas Medical Branch explore DNA folding, cellular packing with supercomputer simulations ...

NCSA grants $2.6 million in new Blue Waters supercomputer awards to Illinois researchers ...

NSF grants 14 researchers time on Blue Waters supercomputer ...

Great Lakes Consortium awards time on Blue Waters supercomputer ...

New data on the protective effects of Alzheimer's on Cancer ...

Will brain-inspired chips make a dent in science's Big Data problems? ...

IBM and Hortonworks expand partnership to help businesses accelerate data-driven decision making ...

ANDI project receives award for Amsterdam's most innovative scientific idea ...

Three-dimensional chip combines computing and data storage ...

University of Southern California to lead IARPA quantum computing project ...

Computing takes the prize ...

A new method for synthesising complex molecules ...

AI analyses X-rays as well as doctors ...

The Cloud

Maxeler Technologies to provide supercomputer performance to UK Government on the G-Cloud ...

NVIDIA and Baidu announce partnership to accelerate AI ...

A new method for synthesising complex molecules

30 Jun 2017 Leioa - A computational modelling-based study to understand the processes involved in chemical synthesis and improve them has been published recently in the journalNature Communicationsby the research group led by Prof Enrique Gómez-Bengoa of the Department of Chemistry I of the UPV/EHU-University of the Basque Country in collaboration with the group of Prof Cristina Nevado of the University of Zürich.

"Virtually all today's drugs", explained Enrique Gómez-Bengoa, "are organic compounds that are industrially synthesised in very complex, often labyrinthine processes, which are also expensive. Other substances such as herbicides or pesticides also belong to this same family of organic molecules with biological activity. And they are not the only ones; all the molecules present in living organisms, hormones, primary and secondary metabolites or those responsible for giving food its smell and taste are included. Nature has been spontaneously synthesising these substances for millions of years and we have learnt to prepare them in the lab using similar methods in some cases."

The results of this lab work by the research group led by Professor Enrique Gómez-Bengoa of the Department of Chemistry I of the UPV/EHU in collaboration with the group of Prof Cristina Nevado of the Department of Chemistry of the University of Zürich, have been published recently in the journalNature Communications.

"The bulk of the research in which the experimental methods, the lab reactions were carried out, was done by Professor Nevado's group. There they developed a new, very powerful method for synthesising one type of structurally complex, cyclic molecules very efficiently, rapidly and without using particularly problematic reagents. The discovery is based on the use of a radicalic process - using a radical-based reaction - in a single phase, when several phases were necessary in the past to achieve the same aim. The contribution of our group in Donostia-San Sebastian was to study these reactions using computational calculation methods in order to understand how they take place, what their mechanism is. Nowadays computers allow us to 'see' how atoms move during a chemical reaction", explained Professor Enrique Gómez-Bengoa.

In fact, the calculations in this study were made in the UPV/EHU's scientific calculation cluster, which is "state-of-the-art in this subject and provides many research groups with a service underpinned by the indispensable assistance of the personnel in our university's General Computing Services (SGIker)".

In addition to this work published inNature Communications, there are other collaborations ongoing and involving about twenty research groups in experimental organic chemistry in several European countries like the Swiss group, which is the author of this work. What is more, the research group led by Professor Enrique Gómez-Bengoa belongs to two Marie-Curie research networks funded by the European Commission for training young researchers and PhD students with the participation of European universities and companies.

Shu, Wei; Llorente, Adriana; Gómez-Bengoa, Enrique; and Nevado, Cristina are the authors of the paper titled "Expeditious Stereoselective Synthesis of Elaborated Ketones via Remote Csp3-H Functionalization". The paper is published inNature Communications, 2017, 8, 13832 - DOI: 10.1038/ncomms13832.

Source: University of the Basque Country

Back to Table of contents

Primeur weekly 2017-07-10

Focus

ELIXIR is working hard trying to find a common Key Performance Indicator vocabulary between research infrastructures ...

HPC in Asia - Status report from China ...

Quantum computing

Atos launches the highest-performing quantum simulator in the world ...

New method could enable more stable and scalable quantum computing, Penn physicists report ...

Focus on Europe

UK Atomic Weapons Establishment awards Atos contract to support research ...

Atos launches world-first prescriptive Security Operations Center (SOC) with automated response ...

Four European supercomputing centres join forces in procurement process for innovative HPC systems ...

ELIXIR publishes its 2016 Annual Report ...

MareNostrum 4 begins operation ...

GÉANT appoints Erik Huizer as Interim CEO ...

Middleware

NEC accelerates machine learning for vector computers ...

Hardware

Argonne's Theta supercomputer goes online ...

Mellanox introduces Spectrum-2, world's most scalable 200 and 400 Gigabit Open Ethernet switch solution ...

June 2017 TOP500 list shows InfiniBand continues to be the interconnect of choice for high performance computing and Artificial Intelligence ...

Applications

Researchers at the University of Texas Medical Branch explore DNA folding, cellular packing with supercomputer simulations ...

NCSA grants $2.6 million in new Blue Waters supercomputer awards to Illinois researchers ...

NSF grants 14 researchers time on Blue Waters supercomputer ...

Great Lakes Consortium awards time on Blue Waters supercomputer ...

New data on the protective effects of Alzheimer's on Cancer ...

Will brain-inspired chips make a dent in science's Big Data problems? ...

IBM and Hortonworks expand partnership to help businesses accelerate data-driven decision making ...

ANDI project receives award for Amsterdam's most innovative scientific idea ...

Three-dimensional chip combines computing and data storage ...

University of Southern California to lead IARPA quantum computing project ...

Computing takes the prize ...

A new method for synthesising complex molecules ...

AI analyses X-rays as well as doctors ...

The Cloud

Maxeler Technologies to provide supercomputer performance to UK Government on the G-Cloud ...

NVIDIA and Baidu announce partnership to accelerate AI ...