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The Gecko has good sticking power thanks to the van der Waals force.

Van der Waals Force Re-measured, may Help Improve Fundamental Simulation Methods

November 26, 2014 10:16 am | by Forschungszentrum Jülich | News | Comments

Van der Waals forces act like a sort of quantum glue on all types of matter. Using a new measuring technique, scientists from Forschungszentrum Jülich experimentally determined for the first time all of the key details of how strongly the single molecules bind to a surface. With an atomic force microscope, they demonstrated that the forces do not just increase with molecular size, but that they even grow disproportionately fast.

HPC Innovation Excellence Award: Ohio State University Cancer Comprehensive Care Center

November 17, 2014 5:36 pm | Award Winners

Researchers at Ohio State University Cancer Comprehensive Care Center developed and implemented...

NSF Awards $5M to Empower Researchers with New Data Analysis Tools

October 29, 2014 10:15 am | by Indiana University Bloomington | News | Comments

A team of computer scientists working to improve how researchers across the sciences empower big...

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...

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Fusion research simulated with supercomputers. Courtesy of KTH PDC

Computationally Intensive Research to get Boost, Break Petaflop Barrier

September 26, 2014 10:21 am | by KTH Royal Institute of Technology | News | Comments

Computationally intensive research in Sweden will soon get a boost from the fastest academic supercomputer in the Nordic countries, to be installed in October 2014 at KTH Royal Institute of Technology. KTH is due to begin using the fastest academic supercomputer of any university in Scandinavia. A Cray XC30 with 1,676 nodes and a memory of 104.7 terabytes will be installed at KTH’s PDC Center for High Performance Computing.

Caris Life Sciences is accelerating precision medicine for cancer treatment using IBM technical computing and software defined storage solutions.  Courtesy of Caris Life Science

Accelerating Use of Molecular Profiling in Cancer Treatment Selection

September 25, 2014 4:43 pm | by IBM | News | Comments

IBM announced that Caris Life Sciences is using IBM technical computing and storage technology to accelerate the company’s molecular profiling services for cancer patients. The Caris tumor profiling database is one of the largest datasets in the application of advanced molecular profiling technologies to support clinicians in delivering personalized treatment recommendations — or precision oncology.

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.

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Initial research focused on optimization of the PMEMD classical molecular dynamics code, part of the widely used AMBER Molecular Dynamics software, on multi-core Intel Xeon processors and “manycore” Intel Xeon Phi processors.

SDSC Joins Intel Parallel Computing Centers Program with Focus on Molecular Dynamics, Neuroscience and Life Sciences

September 12, 2014 2:44 pm | by San Diego Supercomputer Center | News | Comments

The San Diego Supercomputer Center (SDSC) at the University of California, San Diego, is working with semiconductor chipmaker Intel to further optimize research software to improve the parallelism, efficiency, and scalability of widely used molecular and neurological simulation technologies.

Grammatikopoulos simulated two palladium nanoparticles colliding at different temperatures. The hotter the temperature, the more homogenous the resulting product, and the further the atoms in the particle crystallize.

Simulating the Invisible

July 29, 2014 2:07 pm | by Poncie Rutsch, Okinawa Institute of Science and Technology Graduate University (OIST) | News | Comments

Every trillionth of a second, Panagiotis Grammatikopoulos calculates the location of each individual atom in a particle based on where it is and which forces apply. He uses a computer program to make the calculations, and then animates the motion of the atoms using visualization software. The resulting animation illuminates what happens, atom-by-atom, when two nanoparticles collide.

Jeffrey Potoff is a professor of Chemical Engineering and Materials Science, and Loren Schwiebert is an associate professor of Computer Science at Wayne State University.

Using Powerful GPU-Based Monte Carlo Simulation Engine to Model Larger Systems, Reduce Data Errors, Improve System Prototyping

July 22, 2014 8:33 am | by Jeffrey Potoff and Loren Schwiebert | Blogs | Comments

Recently, our research work got a shot in the arm because Wayne State University was the recipient of a complete high-performance compute cluster donated by Silicon Mechanics as part of its 3rd Annual Research Cluster Grant competition. The new HPC cluster gives us some state-of-the-art hardware, which will enhance the development of what we’ve been working on — a novel GPU-Optimized Monte Carlo simulation engine for molecular systems.

Liquid Water Exists in Extreme Cold

July 2, 2014 10:59 am | by SLAC National Accelerator Laboratory | News | Comments

Scientists at the Department of Energy’s SLAC National Accelerator Laboratory have made the first structural observations of liquid water at temperatures down to minus 51 degrees Fahrenheit, within an elusive “no man’s land” where water’s strange properties are super-amplified.

Jack Collins, Director of the Advanced Biomedical Computing Center, Frederick National Laboratory for Cancer Research

Jack Collins

April 23, 2014 3:12 pm | Biographies

Dr. Collins is the director of the Advanced Biomedical Computing Center at the Frederick National Laboratory for Cancer Research. Dr. Collins’ research focuses on biomedical computing applications pertaining to cancer. His research group develops and applies high-performance algorithms to solve data-intensive computational biology problems in the areas of genomic analysis, pattern recognition in proteomics and imaging, molecular modeling, and systems biology.

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Accelrys Insight

April 10, 2014 2:37 pm | Accelrys | Product Releases | Comments

Accelrys Insight and Accelrys Insight for Excel are designed to enhance scientific data analysis with capabilities that include the ability to run database searches directly from the Excel spreadsheet environment. The Web-based life science, discovery and innovation support environment speeds decisions by simplifying access to complex hierarchical data and implementing data-rich tooltips for scatterplots...

Klaus Schulten Talks about the Evolution of Computational Biophysics

March 14, 2014 10:26 am | by ISC | Articles | Comments

At this year's International Supercomputing Conference, Professor Klaus Schulten will deliver the opening keynote address on computing in biomedicine and bioengineering. Schulten, a physicist by training, now devotes his time to computation biophysics. He has contributed to several key discoveries in this area, has garnered numerous awards and honors for his work, and is considered one of preeminent leaders in field.

Dimer Molecules Help Gauge Exoplanet Pressure, Aid Hunt for Life

March 4, 2014 8:34 pm | by Peter Kelley, University of Washington | News | Comments

Astronomers at the University of Washington have developed a new method of gauging the atmospheric pressure of exoplanets, or worlds beyond the solar system, by looking for a certain type of molecule. And if there is life out in space, scientists may one day use this same technique to detect its biosignature — the telltale chemical signs of its presence — in the atmosphere of an alien world.

Fossil Pigments reveal Colors of Ancient Sea Monsters

February 4, 2014 11:35 am | by University of Southampton | News | Comments

An international team of scientists has, for the first time, revealed the color scheme of an extinct marine animal using fossilized skin pigment from three multi-million-year old marine reptiles. Previously, scientists could only guess what colors huge reptiles, such as mosasaurs and ichthyosaurs had

NERSC Flips Switch on New Flagship Supercomputer, Edison

January 31, 2014 2:21 pm | by Margie Wylie, Berkeley Lab | News | Comments

The National Energy Research Scientific Computing (NERSC) Center recently accepted “Edison,” a new flagship supercomputer designed for scientific productivity. Named in honor of American inventor Thomas Alva Edison, the Cray XC30 will be dedicated in a ceremony held at the Department of Energy's Lawrence Berkeley National Laboratory (Berkeley Lab) on February 5, 2014, and scientists are already reporting results.

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Dassault Systèmes Acquires Accelrys

January 30, 2014 8:54 am | by Accelrys | News | Comments

Dassault Systèmes, a 3-D design software, 3-D Digital Mock Up and Product Lifecycle Management (PLM) solutions provider, and Accelrys, a provider of scientific innovation lifecycle management software for chemistry, biology and materials, have announced the signing of a definitive merger agreement for Dassault Systèmes to acquire San Diego-based Accelrys, Inc.

eQUEUE Job Submission Tool

December 19, 2013 9:21 am | by Advanced Clustering Technologies | Product Releases | Comments

eQUEUE is designed to be an intuitive Web-based front-end job submission tool and management portal that increases cluster utilization by making it easier to run jobs from any Web browser. It has the added value of virtually eliminating errors through pre-defined job submission scripts.

Three Win Nobel Chemistry Prize for Cyber Experiments

October 9, 2013 9:55 am | by Karl Ritter and Malin Rising, Associated Press | News | Comments

Three U.S.-based scientists won this year's Nobel Prize in chemistry on October 9, 1013, for developing powerful computer models that any researcher can use to understand complex chemical interactions and create new drugs. Research in the 1970s by Martin Karplus, Michael Levitt and Arieh Warshel has led to programs that unveil chemical processes such as how exhaust fumes are purified or how photosynthesis takes place in green leaves

The New Frontier of Biologics ELN

September 1, 2013 5:36 pm | by Michael H. Elliott | Articles | Comments

The rapid increase of investment in biotherapeutics is changing the profile of the biopharmaceutical industry and, along with it, data management in the laboratory. With attention on longer patent life, high barriers to generic equivalents and personalized medicine, an increasing portion of R&D spending is being allocated to large molecule therapies

Schrödinger and DeltaSoft Announce Strategic Partnership

July 25, 2013 8:27 am | by Schrödinger | News | Comments

Schrödinger and DeltaSoft jointly announced that they have entered into a strategic partnership that will allow Schrödinger to enhance its current Enterprise Informatics offerings with DeltaSoft's flagship product ChemCart and associated tool base.

Pistoia Releases HELM Biomolecular Representation Tools

June 29, 2013 12:44 pm | by The Pistoia Alliance | News | Comments

The Pistoia Alliance has released the HELM biomolecular representation standard software toolkit and editor under the permissive open source MIT license. HELM (Hierarchical Editing Language for Macromolecules) enables the representation of a wide range of biomolecules whose size and complexity render existing small-molecule and sequence-based informatics methodologies impractical or unusable.

Computer Models Predict More Effective Therapies

June 27, 2013 8:14 am | by AlphaGalileo | News | Comments

Scientist at Charité – Universitätsmedizin Berlin have used a computer simulation for predicting the effectiveness of various combination therapies for colon tumors. In most tumors, the communication between the individual cells is disturbed and the cells permanently receive growth and survival signals. For this reason, drugs are increasingly used in modern tumor therapy that targets those molecules to shut down these faulty signals.

Core Informatics and OpenEye Scientific Software Forge Partnership

April 10, 2013 12:25 pm | News | Comments

Core Informatics, a provider of data management solutions to the life sciences, molecular diagnostics and energy industries, and OpenEye Scientific Software, a developer of innovative molecular modeling and cheminformatics solutions for molecular discovery, have announced a new partnership and the integration of OpenEye cheminformatics software into Core Informatics’ web-based Core LIMS and Core ELN.

At Nearly 10 Petaflops, Stampede Provides Advanced Computing for US Scientists

March 27, 2013 2:39 pm | News | Comments

A National Science Foundation (NSF)-supported world-class supercomputer named Stampede, which has already enabled research teams to predict where and when earthquakes may strike, how much sea levels could rise, and how fast brain tumors grow- was officially dedicated on March 27, 2013.

New Mechanism for Long-term Memory Formation Discovered

March 25, 2013 3:29 pm | News | Comments

Irvine, Calif., March 25, 2013 — UC Irvine neurobiologists have found a novel molecular mechanism that helps trigger the formation of long-term memory. The researchers believe the discovery of this mechanism adds another piece to the puzzle in the ongoing effort to uncover the mysteries of memory and, potentially, certain intellectual disabilities.

Flip of Single Molecular Switch Makes Old Brain Young

March 6, 2013 1:56 pm | News | Comments

The flip of a single molecular switch helps create the mature neuronal connections that allow the brain to bridge the gap between adolescent impressionability and adult stability. Now Yale School of Medicine researchers have reversed the process, recreating a youthful brain that facilitated both learning and healing in the adult mouse.

New Glimpse of DNA’s Processing Hub

January 23, 2013 11:32 am | News | Comments

Vanderbilt University researchers have combined small-angle X-ray and neutron scattering with dynamic molecular modeling to determine how the structure of RPA responds as it engages DNA

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