Cryptic pockets are hidden and appear only when a ligand molecule is actually bound. Now researchers have developed a novel sampling approach, which can detect hidden binding pockets in proteins that were before deemed undruggable. Their approach could even help to battle the current coronavirus pandemic.
PRACE is joining the battle against COVID-19 by providing huge computational power – 195 000 000 core hours – to the first ten projects awarded under the Fast Track Call for Proposals to support the mitigation of the impact of the pandemic. And this is only the beginning.
Shock-related buffeting is a phenomenon that occurs when air passes over the wing of an aeroplane under extreme conditions and can have profound consequences for how wings are engineered and their durability. Professor Neil Sandham of the University of Southampton has been investigating this using direct numerical simulations.
Hydrogen is of more interest than ever as a green power source in transportation. However, the chemical reaction for its industrial production was poorly understood. Scientists have now analysed the reaction in detail to gain insights into a more efficient and cost-effective production.
A doctoral dissertation taking place today at University of Jyväskylä, Finland, shows successful computer simulations that were able to predict the atom-precise structure of a cluster comprising 11 gold atoms. Later, the compound was observed to speed up decomposition of carbon dioxide. In his research M.Sc. Sami Kaappa used computer simulations to study properties of nanosized particles.
Researchers at the Nanoscience Center and Faculty of Information Technology in the University of Jyväskylä, Finland, have achieved a significant step forward in predicting atomic structures of hybrid nanoparticles. The work was carried out using supercomputing resources at CSC – IT Center for Science Ltd., Finland and at the Barcelona supercomputing center (BSC), Spain, as a part of a PRACE (Partnership for Advanced Computing in Europe) project.
Cerebrovascular accidents (CVA) are caused by a perturbation in the blood supply of the brain leading to a quick loss of cerebral functions, that is very often lethal. There are two categories of CVA: ischemic CVA (80% cases) resulting from the occlusion of a cerebral artery and haemorrhagic CVA (20% cases) provoked by a bleeding vessel.
Simulating the Universe from its birth to present day – no, not on a holo-deck or in a computer game, but through a high-fidelity model on Europe’s most powerful supercomputers – is what Prof. Volker Springel and his team at the Max-Planck-Institute for Astrophysics in Garching, Germany, have been using an allocation of 20 million core hours on the French Tier-0 system CURIE for.
Using very high-resolution numerical simulations, astrophysicists at the CEA and CNRS, led by Florent Renaud , have, for the very first time, achieved a detailed analysis of the effects of turbulence generated when two galaxies collide. These numerical simulations, in which the disordered motions of the gas contained in galaxies are seen at extremely small-scale resolutions, at last explain a phenomenon that astrophysicists have observed but which they have been unable to understand until now: that of “starbursts” of star formation when galaxies collide. A process of compressive turbulence helps to explain such starbursts, and why some galaxies form more stars than others. These results are published in Monthly Notices of the Royal Astronomical Society, Letters, May 2014.
Albatern’s wave power generation product consists of buoyant Squid modules which have three arms and are capable of linking with up-to three other Squids. The Squid modules and their link-arms contain mechanisms to generate power, capturing the heave and surge motion of the waves via hydraulics. In this way, Albatern an innovative Scottish SME of 15 engineers has developed a highly scalable, modular wave power generator. Albatern’s project supported by PRACE SHAPE marked the start of the development of a physics code capable of simulating and predicting the power of a large scale Wavenet array (100 or more devices).