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Primeur monthly 2011-05-

Industry

Cisco announces intent to acquire newScale ...

GigaSpaces announces new product for enterprise PaaS & ISV SaaS enablement ...

HP accelerates channel partner Cloud opportunities ...

Coca-Cola FEMSA signs $100 million technology services agreement with HP to support growth ...

HP defines go-to-market strategy for Connected World at Americas Partners Conference ...

HP opens new research facility to advance sustainable data centre technologies ...

U.S. Special Operations Command selects HP for worldwide data centre services ...

IBM launches Power Development Lab in Taiwan ...

IBM Watson goes to school to engage next generation of innovators ...

Cameroon Ministry of Finance selects IBM mainframe system ...

Microsoft survey reveals 39 percent of SMEs to pay for Cloud services within three years ...

Platform Computing Announces Support for MapReduce ...

Red Hat reports fourth quarter and fiscal year 2011 results ...

Antarctic icebergs play a key role in the carbon cycle ...

SDSC's CIPRES Gateway provides window to the past - and fast ...

SGI Channel Network Programme receives CRN's Five-Star Partner rating designation for second year in a row ...

Researchers in Taiwan to use volunteer computing to visualise earthquakes ...

University of Westminster launches new DIY supercomputer saving hundreds of thousands of pounds ...

Ian Foster to receive IEEE Computer Society's Tsutomu Kanai Award ...

Digital infrastructure, Cloud computing transforming fragmented manufacturing industry value chain, according to Microsoft study ...

Presentations from the 27th ORAP Forum now available ...

University of Texas at Austin dedicates Lonestar 4 supercomputer for open science community ...

UK Atomic Weapons Establishment accelerates engineering efforts with SGI Altix UV ...

SGI offers free technical computing Cloud services in Japan to help customers in affected areas ...

Hewlett-Packard/American Chemical Society Award given for computational chemistry ...

Yale purchases world-class supercomputer ...

Calculations with 14 quantum bits ...

Cycle Computing creates a 10,000 core cluster in the Cloud ...

Breakthrough study confirms cause of short gamma-ray bursts ...

OSU chemist developing solution to nerve agent exposure ...

University of Minnesota Supercomputing Institute expands resources with addition of new supercomputer ...

Cray CX1000 supercomputer to feature the new Intel Xeon processor E7 family ...

Xerox chooses bullion to virtualize its critical business applications ...

IBM's MRSA infection-fighting nanotechnology caps century of health care innovation ...

Version 3.1 of BOINC LCS now available ...

TThrottle version 3.41 has been released ...

Dell invests $1 billion in technology solutions and services to help customers drive business results today and in the future ...

"Lonestar 4" supercomputer deployed for science community ...

SDSC to open large-scale data systems research centre ...

PRACE Research Infrastructure grants 400 million compute hours on Tier-0 systems to seventeen European research projects ...

Industry leaders worldwide embrace IBM Clouds to transform business processes ...

IBM joins forces with over 45 organisations to launch Cloud Standards Customer Council for Open Cloud Computing ...

Bird Hosting expands Cloud service offerings powered by CA 3Tera AppLogic software and signs multi-year license agreement ...

Elsevier special issue on "Models and Algorithms for High-Performance Distributed Data Mining" to issue Call for Papers ...

IBM sets performance records with new eX5 servers ...

CA Technologies acquires IT consulting firm, Base Technologies ...

EMC helps Blue Diamond Solutions deliver Cloud based back-up ...

SAS to offer high-performance analytics on EMC Greenplum database appliance ...

IBM unveils next generation SmartCloud platform for business ...

SAS High-Performance Analytics on Teradata appliance extends analytic innovation to customers ...

Microsoft and Toyota announce strategic partnership on next-generation telematics ...

IBM unveils smart Cloud services and technologies for the enterprise ...

Latest CA Workload Automation release enables dynamic service and application automation across physical, virtual and Cloud infrastructures ...

Dell ups the performance bar on Powerhouse servers for mission critical workloads and applications ...

Electric Yellowstone - Conductivity image hints volcano plume is bigger than thought ...

Savtira Corporation selects Emerson Network Power for data centre infrastructure solution ...

New IBM software helps clients accelerate adoption and realize the benefits of Cloud computing ...

Intel Xeon processor E7 family delivers record-breaking performance, new security, reliability and energy efficiency features ...

PSSC Labs to showcase bionformatics supercomputer and other life science compute & storage solutions at BIO IT World ...

SAS OnDemand for Academics to be available at no cost for research ...

Altair Engineering announces the release of MindManager through the HyperWorks Partner Alliance ...

Joint European DCI Summer School to issue Call for Participation ...

EDGI demonstrates how to submit 10,000 jobs to a Volunteer Desktop Grid from within the European Grid Infrastructure ...

Blood vessel simulation probes secrets of brain ...

International research on controlled nuclear fusion: Bull is selected to provide the supercomputer to be installed in Rokkasho, Japan ...

EGI Technical Forum 2011 to be held in September in Lyon ...

Bull TrustWay Hardware Security Module now integrates with Oracle Advanced Security for Oracle Database 11g ...

4th IEEE International Conference on Utility and Cloud Computing to issue Call for Papers ...

EMC Isilon delivers breakthrough performance for big data ...

IBM teams with Akamai to accelerate applications across the web, and from the Cloud to the enterprise ...

IBM offers new opportunities to jump start Cloud computing for business partners and start-ups ...

IBM to deliver new optimized POWER7 products, inspired by Watson technology ...

Tate & Lyle Sugar's refining operations step into the Cloud with Virtustream and IBM ...

IBM and Sybase harness POWER7 for new mCommerce Appliance ...

Networking

HP helps VIVACOM integrate fixed and mobile networks for better services ...

Europe

e-IRG welcomes public comment on the e-IRG White Paper 2011 ...

OSU chemist developing solution to nerve agent exposure

5 Apr 2011 Columbus - Scientists are working to develop a new drug that will regenerate a critical enzyme in the human body that "ages" after a person is exposed to deadly chemical warfare agents. Christopher Hadad, Ph.D., professor of chemistry at The Ohio State University (OSU), is leveraging Ohio Supercomputer Center (OSC) resources to help develop a more effective antidote to lethal chemicals called organophosphorus (OP) nerve agents.

"This project is a combination of synthetic and computational organic chemistry conducted through OSC at Ohio State, and biochemical studies conducted by colleagues at the U.S. Army Medical Research Institute of Chemical Defense at Aberdeen Proving Ground in Maryland", stated Christopher Hadad.

OP nerve agents inhibit the ability of an enzyme called acetylcholinesterase (AChE) to turn off the messages being delivered by acetylcholine (ACh), a neurotransmitter, to activate various muscles, glands and organs throughout the body. After exposure to OP agents, AChE undergoes a series of reactions, culminating in an "aging" process that inactivates AChE from performing its critical biological function. Without the application of an effective antidote, neurosynaptic communication continues unabated, resulting in uncontrolled secretions from the mouth, eyes and nose, as well as severe muscle spasms, which, if untreated, result in death.

Conventional antidotes to OP nerve agents block the activity of the nerve agent by introducing oxime compounds, which have been the focus of a number of studies. These compounds attach to the phosphorus atom of the nerve agent, after the OP is bound to AChE, and then split it away from the AChE enzyme, allowing the AChE to engage with receptors and finally relax the tissues.

However, in some cases, the combined nerve agent/AChE molecule undergo a process called aging, in which groups of single-bonded carbon and hydrogen atoms called alkyl groups are removed from the molecule and a phosphonate residue is left behind in the AChE active site. Relatively unstudied in nerve agents, this process, called dealkylation, makes the nerve agent/AChE molecule unreceptive to oximes - an unfortunate situation, considering that certain nerve agents (e.g., soman) can undergo aging within minutes of exposure to AChE.

Christopher Hadad's study is focused on the identification of compounds that would return an appropriate alkyl group to the aged nerve agent/AChE molecule, thus allowing treatment with oximes to provide for complete recovery. The project is investigating common OP nerve agents Tabun, VX, VR, Sarin, Soman, Cyclosarin and Paraoxon, all of which take on a similar molecular structure upon aging.

"Computational studies of the interaction of the alkylating compounds with AChE were used to provide insight for the design of selective reagents", Christopher Hadad explained. "Ligand-receptor docking, followed by molecular dynamics simulations of the interactions of alkylating compounds with aged OP-AChE, was carried out in conjunction with experimental studies to investigate the binding of alkylating compounds to AChE. These results were then used to suggest interactions that aided in the orientation of alkylating compounds for maximal efficacy."

Throughout the project, Christopher Hadad employed computational studies to guide the progress of each objective, as well as to rationalize the observed experimental results.

"Dr. Hadad's work on this project has made use of a range of the tools of electronic structure theory, molecular docking, molecular dynamics and hybrid quantum mechanical/molecular mechanical methods", stated Ashok Krishnamurthy, interim co-executive director of OSC. "It was by design that OSC's flagship system, the Glenn IBM 1350 Opteron cluster, was developed to meet the needs of the bioscience research investigators, such as Dr. Hadad."

Christopher Hadad's investigations of nerve agent antidotes are funded by the Defense Threat Reduction Agency (W81XWH-10-2-0044) and supported by the award of an OSC Discovery Account.
Source: Ohio Supercomputer Center

Back to Table of contents

Primeur monthly 2011-05-

Industry

Cisco announces intent to acquire newScale ...

GigaSpaces announces new product for enterprise PaaS & ISV SaaS enablement ...

HP accelerates channel partner Cloud opportunities ...

Coca-Cola FEMSA signs $100 million technology services agreement with HP to support growth ...

HP defines go-to-market strategy for Connected World at Americas Partners Conference ...

HP opens new research facility to advance sustainable data centre technologies ...

U.S. Special Operations Command selects HP for worldwide data centre services ...

IBM launches Power Development Lab in Taiwan ...

IBM Watson goes to school to engage next generation of innovators ...

Cameroon Ministry of Finance selects IBM mainframe system ...

Microsoft survey reveals 39 percent of SMEs to pay for Cloud services within three years ...

Platform Computing Announces Support for MapReduce ...

Red Hat reports fourth quarter and fiscal year 2011 results ...

Antarctic icebergs play a key role in the carbon cycle ...

SDSC's CIPRES Gateway provides window to the past - and fast ...

SGI Channel Network Programme receives CRN's Five-Star Partner rating designation for second year in a row ...

Researchers in Taiwan to use volunteer computing to visualise earthquakes ...

University of Westminster launches new DIY supercomputer saving hundreds of thousands of pounds ...

Ian Foster to receive IEEE Computer Society's Tsutomu Kanai Award ...

Digital infrastructure, Cloud computing transforming fragmented manufacturing industry value chain, according to Microsoft study ...

Presentations from the 27th ORAP Forum now available ...

University of Texas at Austin dedicates Lonestar 4 supercomputer for open science community ...

UK Atomic Weapons Establishment accelerates engineering efforts with SGI Altix UV ...

SGI offers free technical computing Cloud services in Japan to help customers in affected areas ...

Hewlett-Packard/American Chemical Society Award given for computational chemistry ...

Yale purchases world-class supercomputer ...

Calculations with 14 quantum bits ...

Cycle Computing creates a 10,000 core cluster in the Cloud ...

Breakthrough study confirms cause of short gamma-ray bursts ...

OSU chemist developing solution to nerve agent exposure ...

University of Minnesota Supercomputing Institute expands resources with addition of new supercomputer ...

Cray CX1000 supercomputer to feature the new Intel Xeon processor E7 family ...

Xerox chooses bullion to virtualize its critical business applications ...

IBM's MRSA infection-fighting nanotechnology caps century of health care innovation ...

Version 3.1 of BOINC LCS now available ...

TThrottle version 3.41 has been released ...

Dell invests $1 billion in technology solutions and services to help customers drive business results today and in the future ...

"Lonestar 4" supercomputer deployed for science community ...

SDSC to open large-scale data systems research centre ...

PRACE Research Infrastructure grants 400 million compute hours on Tier-0 systems to seventeen European research projects ...

Industry leaders worldwide embrace IBM Clouds to transform business processes ...

IBM joins forces with over 45 organisations to launch Cloud Standards Customer Council for Open Cloud Computing ...

Bird Hosting expands Cloud service offerings powered by CA 3Tera AppLogic software and signs multi-year license agreement ...

Elsevier special issue on "Models and Algorithms for High-Performance Distributed Data Mining" to issue Call for Papers ...

IBM sets performance records with new eX5 servers ...

CA Technologies acquires IT consulting firm, Base Technologies ...

EMC helps Blue Diamond Solutions deliver Cloud based back-up ...

SAS to offer high-performance analytics on EMC Greenplum database appliance ...

IBM unveils next generation SmartCloud platform for business ...

SAS High-Performance Analytics on Teradata appliance extends analytic innovation to customers ...

Microsoft and Toyota announce strategic partnership on next-generation telematics ...

IBM unveils smart Cloud services and technologies for the enterprise ...

Latest CA Workload Automation release enables dynamic service and application automation across physical, virtual and Cloud infrastructures ...

Dell ups the performance bar on Powerhouse servers for mission critical workloads and applications ...

Electric Yellowstone - Conductivity image hints volcano plume is bigger than thought ...

Savtira Corporation selects Emerson Network Power for data centre infrastructure solution ...

New IBM software helps clients accelerate adoption and realize the benefits of Cloud computing ...

Intel Xeon processor E7 family delivers record-breaking performance, new security, reliability and energy efficiency features ...

PSSC Labs to showcase bionformatics supercomputer and other life science compute & storage solutions at BIO IT World ...

SAS OnDemand for Academics to be available at no cost for research ...

Altair Engineering announces the release of MindManager through the HyperWorks Partner Alliance ...

Joint European DCI Summer School to issue Call for Participation ...

EDGI demonstrates how to submit 10,000 jobs to a Volunteer Desktop Grid from within the European Grid Infrastructure ...

Blood vessel simulation probes secrets of brain ...

International research on controlled nuclear fusion: Bull is selected to provide the supercomputer to be installed in Rokkasho, Japan ...

EGI Technical Forum 2011 to be held in September in Lyon ...

Bull TrustWay Hardware Security Module now integrates with Oracle Advanced Security for Oracle Database 11g ...

4th IEEE International Conference on Utility and Cloud Computing to issue Call for Papers ...

EMC Isilon delivers breakthrough performance for big data ...

IBM teams with Akamai to accelerate applications across the web, and from the Cloud to the enterprise ...

IBM offers new opportunities to jump start Cloud computing for business partners and start-ups ...

IBM to deliver new optimized POWER7 products, inspired by Watson technology ...

Tate & Lyle Sugar's refining operations step into the Cloud with Virtustream and IBM ...

IBM and Sybase harness POWER7 for new mCommerce Appliance ...

Networking

HP helps VIVACOM integrate fixed and mobile networks for better services ...

Europe

e-IRG welcomes public comment on the e-IRG White Paper 2011 ...