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Biomolecule Toolkit

Biomolecule Toolkit

January 21, 2015 12:27 pm | ChemAxon, Ltd. | Product Releases | Comments

The Biomolecule Toolkit is a Web service-based toolkit designed to bridge the gap between biology and chemistry for complex biomolecular entities. It provides unambiguous representation at the sequence and atomic level for a diverse set of biomolecules such as peptides, oligonucleotides, proteins and antibody drug conjugates, including those containing unnatural and chemically-modified components, thereby allowing their storage, indexing and search within a database.

Pope's Statement on Climate Change: 5 Things to Know

January 20, 2015 2:43 pm | by Rachel Zoll, AP Religion Writer | News | Comments

Pope Francis, who pledged on the day of his installation as pontiff to make the environment a...

Astronomers Map Mysterious Molecules in our Galaxy

January 12, 2015 10:20 am | by Phil Sneiderman, Johns Hopkins University | News | Comments

By analyzing the light of hundreds of thousands of celestial objects, astronomers have created a...

By Any Other Name: The Central Role of Informatics in STEM Education

January 9, 2015 3:05 pm | by William Weaver, Ph.D. | Blogs | Comments

The human lament that things in the past were much simpler is an accurate observation made from...

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Physicist Jim Bailey of Sandia National Laboratories observes a wire array that will heat foam to roughly 4 million degrees until it emits a burst of X-rays that heats a foil target to the interior conditions of the sun. Courtesy of Randy Montoya

Iron Sun: Not a Rock Band, but a Key to Stars’ Energy Transmission

January 6, 2015 12:16 pm | by Sandia National Laboratories | News | Comments

Working at temperatures matching the interior of the sun, researchers have been able to determine, for the first time in history, iron’s role in inhibiting energy transmission from the Sun's center to near the edge of its radiative band. Because that role is much greater than formerly surmised, the experimentally derived amount of iron’s opacity helps close a theoretical gap in the Standard Solar Model, used to model the behavior of stars.

This image illustrates possible ways methane might be added to Mars' atmosphere (sources) and removed from the atmosphere (sinks). NASA's Curiosity Mars rover has detected fluctuations in methane concentration in the atmosphere, implying both types of act

Rover Finds Active, Ancient Organic Chemistry on Mars

December 18, 2014 10:48 am | by NASA | News | Comments

NASA's Mars Curiosity rover has measured a tenfold spike in methane, an organic chemical, in the atmosphere around it and detected other organic molecules in a rock-powder sample collected by the robotic laboratory’s drill. Researchers used Curiosity’s onboard Sample Analysis at Mars laboratory a dozen times in a 20-month period to sniff methane in the atmosphere. During two of those months, four measurements averaged seven ppb.

Big Data and genetic complexity: HotNet2 helps define the terrain for complex genetic associations involved in cancer. “The next step,” says researcher Ben Raphael, “is translating all of this information from cancer sequencing into clinically actionable

Big Data v. Cancer: Algorithm Identifies Genetic Changes across Cancers

December 15, 2014 4:00 pm | by Brown University | News | Comments

Using a computer algorithm that can sift through mounds of genetic data, researchers from Brown University have identified several networks of genes that, when hit by a mutation, could play a role in the development of multiple types of cancer. The algorithm, called Hotnet2, was used to analyze genetic data from 12 different types of cancer assembled as part of the pan-cancer project of The Cancer Genome Atlas (TCGA).

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Michael Boruta is Optical Spectroscopy Product Manager at ACD/Labs

Accessibility of Data and Application of Algorithms to Provide Insights in Predictive Analytics

December 15, 2014 11:56 am | by Michael Boruta, ACD/Labs | Blogs | Comments

Although there are a diverse range of applications for predictive analytics in R&D, two common basic requirements are data and insight. Data may be generated by running experiments/analyses, or re-applied from previous work when available. Insights come from application of knowledge — both explicitand tacit. There are a variety of roles for informatics in predictive analytics...

Comprised of four images taken with the navigation camera on Rosetta, this image shows comet 67P/Churyumov-Gerasimenko on November 17, 2014, from a distance of 26 miles from the center of the comet. (AP Photo/ESA)

Mystery Deepens: Where Did Earth's Water Come From?

December 11, 2014 4:32 pm | by Seth Borenstein, AP Science Writer | News | Comments

The mystery of where Earth's water came from got murkier on December 10, 2014, when some astronomers essentially eliminated one of the chief suspects: comets. Over the past few months, the European Space Agency's Rosetta space probe closely examined the type of comet that some scientists theorized could have brought water to our planet 4 billion years ago. It found water, but the wrong kind.

The National Medal of Science and National Medal of Technology and Innovation medals ready to be presented to awardees. Courtesy of Sandy Schaeffer, NSF

National Medals of Science, Technology and Innovation Presented

November 25, 2014 12:00 pm | by NSF | News | Comments

At a White House ceremony on November 20, 2014, President Obama presented the National Medal of Science and National Medal of Technology and Innovation to individuals who have made outstanding contributions to science and engineering. The awards are the nation's highest honors for achievement and leadership in advancing the fields of science and technology.

Karol Kowalski, Capability Lead for NWChem Development, works in the Environmental Molecular Sciences Laboratory (EMSL) at PNNL.

Advancing Computational Chemistry with NWChem

November 18, 2014 3:07 pm | by Mike Bernhardt, HPC Community Evangelist, Intel | Articles | Comments

An interview with PNNL’s Karol Kowalski, Capability Lead for NWChem Development - NWChem is an open source high performance computational chemistry tool developed for the Department of Energy at Pacific Northwest National Lab in Richland, WA. I recently visited with Karol Kowalski, Capability Lead for NWChem Development, who works in the Environmental Molecular Sciences Laboratory (EMSL) at PNNL.

StarDrop Card View Drug Discovery Software

StarDrop Card View Drug Discovery Software

November 7, 2014 2:15 pm | Optibrium Ltd. | Product Releases | Comments

Card View is designed to provide a unique way to look at compound data, clearly representing the relationships between compounds to highlight the best chemistries and optimization strategies. It presents compound structures and associated data on cards that can be moved, stacked and linked in a unique, flexible environment.

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QT 2.5 Chemometrics Software

Symbion QT 2.5 Chemometrics Software

November 6, 2014 3:27 pm | Symbion Systems | Product Releases | Comments

Symbion QT 2.5. chemometrics software provides Parametric Data Cleaning, a technique that automates the handling of data compromised by excessive noise or other artifacts. Key cleaning parameters are under the control of the analyst, allowing chemometric optimization under a wide range of analytical situations.

As the United States pursues the next generation of computing (exascale), new software-centered partnerships could be the key to maximizing economic benefits for Americans

Supporting America’s Economic Competitiveness: A Look at Federal Supercomputing Leadership

October 28, 2014 11:18 am | by Council on Competitiveness | News | Comments

The Council on Competitiveness has released a new report that explores the value of government leadership in supercomputing for industrial competitiveness, titled Solve. The Exascale Effect: the Benefits of Supercomputing Investment for U.S. Industry. As the federal government pursues exascale computing to achieve national security and science missions, Solve examines how U.S.-based companies also benefit from leading-edge computation

High in the atmosphere of Titan, large patches of two trace gases glow near the north pole, on the dusk side of the moon, and near the south pole, on the dawn side. Brighter colors indicate stronger signals from the two gases, HNC (left) and HC3N (right);

Astrochemists Discover Titan Glows at Dusk and Dawn

October 24, 2014 3:49 pm | by NASA | News | Comments

New maps of Saturn’s moon Titan reveal large patches of trace gases shining brightly near the north and south poles. These regions are curiously shifted off the poles, to the east or west, so that dawn is breaking over the southern region while dusk is falling over the northern one.

A carbapenem molecule, a last resort antibiotic, enters the carbapenemase enzyme (blue arrow), where the crucial beta-lactam structure gets broken down. The ineffective molecule then leaves (orange arrow)

Nobel Prize-winning Technique Helps Design Antibiotics of Future

October 17, 2014 11:52 am | by Bristol University | News | Comments

Scientists have used computer simulations to show how bacteria are able to destroy antibiotics — a breakthrough that will help develop drugs which can effectively tackle infections in the future. Researchers at the University of Bristol focused on the role of enzymes in the bacteria, which split the structure of the antibiotic and stop it from working, making the bacteria resistant.

UN-SCAN-IT Gel 7.1 Gel Analysis Software

UN-SCAN-IT Gel 7.1 Gel Analysis Software

October 9, 2014 9:32 am | Silk Scientific, Inc. | Product Releases | Comments

UN-SCAN-IT Gel 7.1 gel analysis software converts virtually any scanner, digital camera or other image input device into an accurate high‑speed densitometer and digitizer system. Features include a zoomable and scalable analysis screen, lane analysis, segment analysis, dot blot analysis, color and grayscale gel analysis, clone drawing mode, MW calculation and calibration curves.

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The Nobel Prize in Chemistry 2014 was awarded jointly to Eric Betzig, Stefan W. Hell and William E. Moerner "for the development of super-resolved fluorescence microscopy."

Americans, German Awarded 2014 Nobel Prize in Chemistry

October 8, 2014 9:43 am | by Royal Swedish Academy of Sciences | News | Comments

The Royal Swedish Academy of Sciences has awarded the Nobel Prize in Chemistry to Eric Betzig of Janelia Farm Research Campus, Howard Hughes Medical Institute, Stefan W. Hell of the Max Planck Institute for Biophysical Chemistry, Göttingen and German Cancer Research Center, and William E. Moerner of Stanford University “for the development of super-resolved fluorescence microscopy.”

An illustration of water in our Solar System through time from before the Sun’s birth through the creation of the planets. Courtesy of Bill Saxton, NSF/AUI/NRAO

Earth’s Water is Older than the Sun

September 25, 2014 4:00 pm | by Carnegie Institution of Washington | News | Comments

Water was crucial to the rise of life on Earth and is also important to evaluating the possibility of life on other planets. Identifying the original source of Earth’s water is key to understanding how life-fostering environments come into being and how likely they are to be found elsewhere. New work has found that much of our Solar System’s water likely originated as ices that formed in interstellar space.

"Diamond nanothreads" promise extraordinary properties, including strength and stiffness greater than that of today's strongest nanotubes and polymers. The core of the nanothreads is a long, thin strand of carbon atoms arranged just like the fundamental u

Smallest Possible Diamonds Form What may be World’s Strongest Material

September 24, 2014 2:36 pm | by Penn State University | News | Comments

For the first time, scientists have discovered how to produce ultra-thin "diamond nanothreads" that promise extraordinary properties, including strength and stiffness greater than that of today's strongest nanotubes and polymers. The core of the nanothreads is a long, thin strand of carbon atoms arranged just like the fundamental unit of a diamond's structure.

Indian Space Research Organisation scientists watch screens display the graphics explaining Mars Orbiter Mission at their Telemetry, Tracking and Command Network complex in Bangalore, India, Wednesday, Sept. 24, 2014. India triumphed in its first interpla

Mars Mission Opens India for Space Business

September 24, 2014 2:22 pm | by Katy Daigle, Associated Press | News | Comments

India celebrated putting a spacecraft into orbit around Mars on September 24, 2014, hoping the rare feat will show the world it is open for business in space exploration and inspire a new generation of homegrown scientists to help drive growth. Those motivations help explain why India, a poor country of 1.2 billion, even invests in a space program when so many of its people lack access to proper toilets, electricity and health care.

This protein model represents an NMDA receptor, which juts halfway out of the surface of cells of the nervous system that include the brain and spinal cord. It relays signals between nerve cells. Researchers found that a mechanical coupling was needed bet

Stampede used to Perform Modeling to Advance Potential Drug Targets for Alzheimer's, Parkinson's, Schizophrenia

September 23, 2014 3:59 pm | by Jorge Salazar, TACC | News | Comments

It all begins in the brain as a flood, tens of millions of neurotransmitters handed off from one neuron to another in just a fraction of a second. Memories, dreams and learning share a common thread in this exchange of electrical and chemical signals by the nearly 100 billion spindly neurons of the brain, each cell networked to 10,000 others.

Graphic representation of a seaborgium hexacarbonyl molecule on the silicon dioxide covered detectors of a COMPACT detector array. Courtesy of Alexander Yakushev (GSI) / Christoph E. Düllmann (JGU)

Chemistry of Superheavy Elements: New Vistas for Studying Effects of Einstein's Relativity

September 23, 2014 3:27 pm | by Johannes Gutenberg University Mainz | News | Comments

An international collaboration has achieved the synthesis of a new class of chemical compounds for superheavy elements. For the first time, a chemical bond was established between a superheavy element — seaborgium (element 106) in the present study — and a carbon atom.

 Atoms in the Star of David molecule. Courtesy of University of Manchester

New Star-Shaped Molecule Most Complex Ever Created

September 22, 2014 3:12 pm | by University of Manchester | News | Comments

Scientists have generated a new star-shaped molecule made up of interlocking rings, which is the most complex of its kind ever created. Known as a ‘Star of David’ molecule, scientists have been trying to create one for over a quarter of a century. Consisting of two molecular triangles, entwined about each other three times into a hexagram, the structure’s interlocked molecules are tiny.

StarDrop 5.5 Software Suite

StarDrop 5.5 Software Suite

September 16, 2014 3:15 pm | Optibrium Ltd. | Product Releases | Comments

StarDrop 5.5 is a suite of software for guiding decisions in drug discovery, helping project teams quickly identify high-quality compounds. It works by evaluating complex data, which is often uncertain because of experimental variability or predictive error.

Rice researchers tune the color output of each array both by varying the length of the nanorods and by adjusting the length of the spaces between nanorods. Courtesy of J. Olson/Rice University

Full-color Camouflage Displays Sense Color, Automatically Blend In

September 16, 2014 2:27 pm | by Jade Boyd, Rice University | News | Comments

The quest to create artificial “squid skin” — camouflaging metamaterials that can “see” colors and automatically blend into the background — is one step closer to reality, thanks to a color-display technology unveiled by Rice University’s Laboratory for Nanophotonics. The new full-color display technology uses aluminum nanoparticles to create the vivid red, blue and green hues found in today’s top-of-the-line LCD televisions and monitors.

Sentira Data Visualization Software

Sentira Data Visualization Software

September 12, 2014 2:36 pm | Optibrium Ltd. | Product Releases | Comments

Sentira is a desktop application designed to provide elegant and dynamic visualization for compound data. The software is applicable across many fields of chemistry, enabling users to quickly find patterns in compound data, visualize structure-activity relationships and present and report results.

This undated image provided by NASA shows the ozone layer over the years, September 17, 1979, top left, October 7, 1989, top right, October 9, 2006, lower left, and October 1, 2010, lower right. Earth’s protective but fragile ozone layer is finally starti

Scientists say Ozone Layer is Recovering

September 10, 2014 4:17 pm | by Seth Borenstein, AP Science Writer | News | Comments

Earth's protective but fragile ozone layer is beginning to recover, largely because of the phase-out since the 1980s of certain chemicals used in refrigerants and aerosol cans, a U.N. scientific panel reported September 10, 2014, in a rare piece of good news about the health of the planet. Scientists said the development demonstrates that, when the world comes together, it can counteract a brewing ecological crisis.

Cool Calculations for Cold Atoms

September 3, 2014 9:14 am | by The Joint Quantum Institute | News | Comments

Chemical reactions drive the mechanisms of life as well as a million other natural processes on earth. These reactions occur at a wide spectrum of temperatures, from those prevailing at the chilly polar icecaps to those at work churning near the earth’s core. At nanokelvin temperatures, by contrast, nothing was supposed to happen. Chemistry was expected to freeze up. Experiments and theoretical work have now show that this is not true.

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