Back to Table of contents

Primeur weekly 2015-10-26

Special

DZ Bank believes in Cloud computing but has to move with caution ...

Peter Coveney's views on the Virtual Human, the Human Brain Project, the medical practice and curriculum, and the interrelation of supercomputing and data storage ...

Focus

Exascale: not simply a matter of re-writing the applications and more parallelism ...

Exascale supercomputing

New report on energy-efficient computing ...

Photons open the gateway for quantum networks ...

Quantum computing

Loophole-free Bell test TU Delft crowns 80-years-old debate on nature of reality: Einsteins "spooky action" is real ...

Focus on Europe

IBM, UK STFC Hartree Centre, NVIDIA and Mellanox launch high performance computing POWER Acceleration and Design Center for business ...

Middleware

Bright Computing's Panos Labropoulos to speak at Amsterdam Spark Summit ...

Rogue Wave Software acquires enterprise PHP expert Zend ...

SGI exceeds 200 Terabyte milestone in total systems running SAP HANA ...

Hardware

Nor-Tech innovates ruggedized portable custom supercomputer for CAE and other applications ...

Comet: A supercomputer for the 'long tail' of science ...

U.S. Army unveils Excalibur, one of the world's top 20 supercomputers ...

Supermicro's new X11 UP solutions with highest performance and efficiency support latest Intel Xeon processor E3-1200 v5 family ...

New custom-designed storage system by DDN boosts Intel Omni-Path fabric speed in HPC, web and Cloud workflows by 100 percent ...

Department of Energy’s National Nuclear Security Administration selects Penguin Computing's Tundra extreme scale solution for National Labs ...

Applications

IBM expands data discovery and Q&A power of Watson Analytics ...

Cray's high-density GPU system sets new performance standard for ECHELON reservoir simulation software ...

New SDSC award provides easy path to supercomputing for neuroscientists ...

UC San Diego/SDSC study uncovers mechanism to block a cancer pathway ...

Utah researchers develop software to better understand brain's network of neurons ...

DrugDiscovery@TACC portal helps researchers worldwide with drug therapeutics ...

Supercomputing helps ecologists overturn popular theory ...

The Cloud

EMC and VMware reveal new Cloud services business ...

Dell introduces industry-first hybrid Cloud system with bold payment structure to simplify and minimize risks of Cloud adoption ...

UC San Diego/SDSC study uncovers mechanism to block a cancer pathway

This image shows how platinum (large light grey sphere) in Cisplatin outcompetes copper to bind in a therapeutic way with MEK (mitogen-activated protein kinase) and block a cancer-causing pathway (sulfur = yellow, nitrogen = blue, hydrogen = white spheres). Image courtesy of Andreas Goetz and Igor Tsigelny, San Diego Supercomputer Center20 Oct 2015 San Diego - Cisplatin is part of the chemotherapy treatment programmes for many of the most common types of cancer. This important drug has now been shown to play an unexpected role in blocking one of the pathways most commonly involved in driving the growth of cancers, according to a recent study by researchers at the San Diego Supercomputer Center (SDSC) as well as the university's Moores Cancer Center and Department of Neurosciences.

Uncovering the mechanism by which the drug cisplatin inhibits this pathway has provided insights into how cisplatin might be combined with other drugs that inhibit this pathway to improve patient care, according to the study, published online in the journalOncotarget.

Researchers have shown for the first time that cisplatin can inhibit MEK1/2 (mitogen-activated protein kinase), an important enzyme in the communication pathway that transmits signals from the cell surface to the interior of the tumour cells. The driving force of important oncogenes such as mutant forms of KRAS and BRAF must pass through MEK1/2. Thus, cisplatin may be able to blunt the effect of these oncogenes.

The study builds on other recent studies in the anti-cancer field that identified MEK1/2 as dependent on copper to initiate its activity. Cisplatin, which contains platinum atoms, is known to be able to interact with some types of copper-binding proteins. The study and the models developed may also help answer long-standing questions about the efficacy of cisplatin. For example, why it is successful when first used to treat ovarian cancer but much less effective if cancer reappears later.

"We theorized that cisplatin might be able to bind in a therapeutic way with MEK1/2", stated Igor F. Tsigelny, a research professor with SDSC, Moores Cancer Center, and the Department of Neurosciences.

The study design called upon resources and researchers in biomedical sciences, molecular modelling, quantum chemistry, and supercomputing. The lead author is Stephen B. Howell, UC San Diego Distinguished Professor of Medicine. Both in vitro and whole-cell studies, conducted by Tetsu Yamamoto, a postdoctoral fellow at the Moores Cancer Center, showed that cisplatin inhibited MEK1/2 activity and interacted in a complex manner with copper to simultaneously stabilize the protein.

The ADF - Amsterdam Density Functional - software was used to perform highly accurate simulations and predict chemical structure and reactivity. Such simulations are computationally demanding.

"Quantum chemistry simulations of structural and electronic properties played a key role in demonstrating at a molecular level that cisplatin is able to replace copper at the binding sites", stated co-author Andreas W. Goetz, an assistant project scientist at SDSC, who also relied on SDSC's new Comet supercomputer to conduct those simulations. "Comet was essential to obtaining timely results."

"Our hope is that these results lead to ways to modify cisplatin so that it does an even better job of inhibiting MEK1/2", stated Igor F. Tsigelny.
Source: San Diego Supercomputer Center - SDSC

Back to Table of contents

Primeur weekly 2015-10-26

Special

DZ Bank believes in Cloud computing but has to move with caution ...

Peter Coveney's views on the Virtual Human, the Human Brain Project, the medical practice and curriculum, and the interrelation of supercomputing and data storage ...

Focus

Exascale: not simply a matter of re-writing the applications and more parallelism ...

Exascale supercomputing

New report on energy-efficient computing ...

Photons open the gateway for quantum networks ...

Quantum computing

Loophole-free Bell test TU Delft crowns 80-years-old debate on nature of reality: Einsteins "spooky action" is real ...

Focus on Europe

IBM, UK STFC Hartree Centre, NVIDIA and Mellanox launch high performance computing POWER Acceleration and Design Center for business ...

Middleware

Bright Computing's Panos Labropoulos to speak at Amsterdam Spark Summit ...

Rogue Wave Software acquires enterprise PHP expert Zend ...

SGI exceeds 200 Terabyte milestone in total systems running SAP HANA ...

Hardware

Nor-Tech innovates ruggedized portable custom supercomputer for CAE and other applications ...

Comet: A supercomputer for the 'long tail' of science ...

U.S. Army unveils Excalibur, one of the world's top 20 supercomputers ...

Supermicro's new X11 UP solutions with highest performance and efficiency support latest Intel Xeon processor E3-1200 v5 family ...

New custom-designed storage system by DDN boosts Intel Omni-Path fabric speed in HPC, web and Cloud workflows by 100 percent ...

Department of Energy’s National Nuclear Security Administration selects Penguin Computing's Tundra extreme scale solution for National Labs ...

Applications

IBM expands data discovery and Q&A power of Watson Analytics ...

Cray's high-density GPU system sets new performance standard for ECHELON reservoir simulation software ...

New SDSC award provides easy path to supercomputing for neuroscientists ...

UC San Diego/SDSC study uncovers mechanism to block a cancer pathway ...

Utah researchers develop software to better understand brain's network of neurons ...

DrugDiscovery@TACC portal helps researchers worldwide with drug therapeutics ...

Supercomputing helps ecologists overturn popular theory ...

The Cloud

EMC and VMware reveal new Cloud services business ...

Dell introduces industry-first hybrid Cloud system with bold payment structure to simplify and minimize risks of Cloud adoption ...