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Primeur weekly 2018-01-29

Focus

European Commission explains why Joint Undertaking is well suited as legal instrument to help create EuroHPC ecosystem ...

Combination of top-down initiatives like EuroHPC and bottom-up science driven projects make European exascale effort healthy ...

Quantum computing

Quantum race accelerates development of silicon quantum chip ...

Quantum control: Scientists develop quantum metamaterial from complex twin qubits ...

New metal-semiconductor interface for brain-inspired computing ...

Researchers from TU Delft combine spintronics and nanophotonics in 2D material ...

Retrospective test for quantum computers can build trust ...

Particle collision in large accelerators is simulated by using a quantum computer ...

Focus on Europe

EOSC-hub to launch integrated services for the European Open Science Cloud ...

Supercomputing Frontiers Europe 2018 launches invitation to participate ...

CESNET and GÉANT deploy 300 Gbps wavelength in R&E community ...

PRACE SHAPE Programme supports two further SMEs ...

Hardware

Most powerful Dutch GPU supercomputer boosts new radio telescope ...

Asetek receives order from Fujitsu for Institute of Fluid Science at Tohoku University ...

Applications

Researchers use sound waves to advance optical communication ...

NIST's superconducting synapse may be missing piece for 'artificial brains' ...

Scientists get better numbers on what happens when electrons get wet ...

UNSW Sydney scientist Michelle Simmons is Australian of the Year ...

San Diego County invests in new UC San Diego fire detection networking ...

Solving science and engineering problems with supercomputers and AI ...

Purdue-affiliated start-up designing next-generation hardware, software to propel computer intelligence to next level ...

Scientists pioneer use of deep learning for real-time gravitational wave discovery ...

Dynaslum research team publishes in Nature Scientific Data ...

University of Texas at Arlington researchers use simulations to study brain damage from bomb blasts and materials for space shuttles ...

Ohio Supercomputer Center helping Ohio University researcher revolutionize drug discovery with RNA in the spotlight ...

Cells of three aggressive cancers annihilated by drug-like compounds that reverse chemo failure ...

Sensor the size of a nitrogen atom investigates hard drives ...

Ohio Supercomputer Center helping Ohio University researcher revolutionize drug discovery with RNA in the spotlight


Jennifer Hines, Ph.D., professor of chemistry and biochemistry at Ohio University, is studying RNA riboswitches as a possible new approach to kiling harmful bacteria.
24 Jan 2018 Columbus - The rise of antibiotic resistance among common infectious bacteria is a worrisome health threat that has many scientists looking for a solution. Jennifer Hines, Ph.D., professor of chemistry and biochemistry at Ohio University, is one of the few looking to ribonucleic acid (RNA) structures for new drug discovery. Her research group is studying a key regulator for bacterial gene expression made up of RNA, called a riboswitch, that could be crucial in designing new drugs to kill bacteria.

"Just like a light switch you flick with your finger and turn on or off the light, the global fold of the RNA changes in response to interactions with the signaling molecule", Jennifer Hines stated. "My research group is working toward designing small molecules that can disrupt that key RNA signaling molecule interaction in order to permanently turn off the switch and kill the bacteria specifically."

To determine the structure of these potential new antibiotics, Jennifer Hines' group tests how different small molecules interact with the RNA riboswitch. Since Jennifer Hines has to test the docking of entire libraries of small molecules on the riboswitch, she uses the power of the Ohio Supercomputer Center's (OSC) Oakley Cluster to speed up the calculation process. This allows her to test multiple RNA sites against many different small molecules to identify the best pairing.

While performing a single calculation with one molecule may take Jennifer Hines two minutes on her lab computer, the same calculation is done almost as soon as she enters it by using the Oakley Cluster. She also realizes cost savings through using MacroModel and Glide shared software licenses through OSC.

"Bottom line, I cannot afford more than one computer in my lab to be working on it", Jennifer Hines stated. "If I have multiple students with different projects, they have to line up after one another whereas with the Ohio Supercomputer Center, they can all be working on it at the same time. It allows more people to investigate simultaneously and the calculations just run a lot faster."

Antibiotics are not the only pharmaceutical area where RNA holds promise. Traditionally, significant advances in drug discovery have occurred through targeting specific proteins or DNA. RNA is present in every living cell also, but in the past was overlooked as a potential therapeutic target. Because it is involved in nearly every biological chemical process, yet has a relatively simple structure, it makes for an enticing target in the world of drug discovery. Hines said it is only within recent years that RNA has become a major player for structural and molecular biologists who are looking for novel therapies.

"It is just mind-blowing what RNA does in bacteria, in humans and in viruses", Jennifer Hines stated. "We're just at the dawn of targeting RNA for drug discovery purposes and so with RNA being so elegantly involved in all sorts of regulatory processes, if you get more information about the best ways to target RNA with small molecules, you could potentially open up new areas for anticancer research, antiviral research, in addition to the antibacterial research that I'm doing."
Source: Ohio Supercomputer Center - OSC

Back to Table of contents

Primeur weekly 2018-01-29

Focus

European Commission explains why Joint Undertaking is well suited as legal instrument to help create EuroHPC ecosystem ...

Combination of top-down initiatives like EuroHPC and bottom-up science driven projects make European exascale effort healthy ...

Quantum computing

Quantum race accelerates development of silicon quantum chip ...

Quantum control: Scientists develop quantum metamaterial from complex twin qubits ...

New metal-semiconductor interface for brain-inspired computing ...

Researchers from TU Delft combine spintronics and nanophotonics in 2D material ...

Retrospective test for quantum computers can build trust ...

Particle collision in large accelerators is simulated by using a quantum computer ...

Focus on Europe

EOSC-hub to launch integrated services for the European Open Science Cloud ...

Supercomputing Frontiers Europe 2018 launches invitation to participate ...

CESNET and GÉANT deploy 300 Gbps wavelength in R&E community ...

PRACE SHAPE Programme supports two further SMEs ...

Hardware

Most powerful Dutch GPU supercomputer boosts new radio telescope ...

Asetek receives order from Fujitsu for Institute of Fluid Science at Tohoku University ...

Applications

Researchers use sound waves to advance optical communication ...

NIST's superconducting synapse may be missing piece for 'artificial brains' ...

Scientists get better numbers on what happens when electrons get wet ...

UNSW Sydney scientist Michelle Simmons is Australian of the Year ...

San Diego County invests in new UC San Diego fire detection networking ...

Solving science and engineering problems with supercomputers and AI ...

Purdue-affiliated start-up designing next-generation hardware, software to propel computer intelligence to next level ...

Scientists pioneer use of deep learning for real-time gravitational wave discovery ...

Dynaslum research team publishes in Nature Scientific Data ...

University of Texas at Arlington researchers use simulations to study brain damage from bomb blasts and materials for space shuttles ...

Ohio Supercomputer Center helping Ohio University researcher revolutionize drug discovery with RNA in the spotlight ...

Cells of three aggressive cancers annihilated by drug-like compounds that reverse chemo failure ...

Sensor the size of a nitrogen atom investigates hard drives ...