Until now, researchers searching for compounds that have the potential to become a new HIV drug have been hampered by slow computers and inaccurate prediction models. Now, researchers in Denmark have developed an effective model based on quantum mechanics and molecular mechanics that has found, out of a half-million compounds, 14 of interest in just weeks.
An improved theoretical model of photoabsorption of nitrous oxide, developed by scientists in Malaysia, could shed light on the atmospheric chemistry of ozone depletion. The new theoretical work unveils, through improvements in established calculation approaches, the actual dynamic of stratospheric catalytic ozone destruction.
People who wish to know how memory works are forced to take a glimpse into the brain. They can now do so without bloodshed: Researchers have developed a new method for creating 3-D models of memory-relevant brain structures. The approach is unique because it enables automatic calculation of the neural interconnections in the brain on the basis of their position inside the space and their projection directions.
Scientists at the U.S. Department of Energy’s Argonne National Laboratory have created a new model to more accurately describe the greenhouse gases likely to be released from Arctic peatlands as they warm. Their findings, based on modeling how oxygen filters through soil, suggest that previous models probably underestimated methane emissions and overrepresented carbon dioxide emissions from these regions.
A rip or tangle in any part of world’s 550,000-mile fiber-optic network can significantly slow telecommunications around the world. Now engineers have developed a method that predicts the pattern of coils and tangles that a cable may form when deployed onto a rigid surface. The research combined laboratory experiments with custom-designed cables, computer-graphics technology used to animate hair in movies, and theoretical analyses.
Scientists have created a new map of the world's seafloor, offering a more vivid picture of the structures that make up the deepest, least-explored parts of the ocean. The feat was accomplished by accessing two untapped streams of satellite data, which has allowed thousands of previously uncharted mountains rising from the seafloor, called seamounts, to be revealed on the map, along with new clues about the formation of the continents.
More than one hundred and fifty years ago, Charles Darwin hypothesized that species could cross oceans and other vast distances on vegetation rafts, icebergs, or in the case of plant seeds, in the plumage of birds. Though many were skeptical of Darwin's "jump dispersal" idea and instead supported the idea of the use of land bridges, a new computational method now suggests that Darwin might have been correct.
Only a minority of suspicious mammograms actually leads to a cancer diagnosis, which results in lots of needless worry and spent time for women and their families. Ultrasound elastography could be an excellent screening tool but it requires a lot of skill and interpretation. In an effort to improve results, researchers in Michigan have developed a virtual “breast”, allowing medical professionals to practice in the laboratory.
Mathematicians from Brown Univ. have introduced a new element of uncertainty into an equation used to describe the behavior of fluid flows. Ironically, allowing uncertainty into a mathematical equation that models fluid flows makes the equation much more capable of correctly reflecting the natural world, including the formation, strength, and position of air masses and fronts in the atmosphere.
Univ. of California, Santa Barbara’s Paul Atzberger, a professor in the Department of Mathematics and in mechanical engineering, often works in areas where mathematics plays an ever more important role in the discovery and development of new ideas. Most recently he has developed new mathematical approaches to gain insights into how proteins move around within lipid bilayer membranes.
Concrete can be better and more environmentally friendly by paying attention to its atomic structure, according to researchers at Rice Univ., the Massachusetts Institute of Technology and Marseille Univ. The international team of scientists has created computational models to help concrete manufacturers fine-tune mixes for general applications.
Strong solar flares can bring down communications and power grids on Earth. Physicists in Switzerland have examined the processes that take place when explosions occur on the Sun’s surface and have accurately reconstructed the statistical size distribution and temporal succession of the solar flares with a computer model. This has allowed them to make several new observations about the how these flares occur and behave.
Nanocomposite oxide ceramics have potential uses as ferroelectrics, fast ion conductors, and nuclear fuels and for storing nuclear waste, generating a great deal of scientific interest on the structure, properties, and applications of these blended materials. Los Alamos National Laboratory researchers have made the first observations of the relationship between the chemistry and dislocation structures of the nanoscale interfaces.
Mathematics might be able to reduce the need for invasive biopsies in patients suffering kidney damage related to the autoimmune disease lupus. In a new study, researchers developed a math model that can predict the progression from nephritis, or kidney inflammation, to interstitial fibrosis, scarring in the kidney that current treatments cannot reverse. A kidney biopsy is the only existing way to reach a definitive diagnosis.
Ever since Robert Hooke first described cells in 1665, scientists have been trying to figure out what goes on inside. One of the most exciting modern techniques involves injecting cells with synthetic genetic molecules that can passively report on the cell's behavior. A new computer model could not only improve the sensitivity and success of these synthetic molecules, but also make them easier to design in the first place.
According to a new study, in the unlikely event of a volcanic super-eruption at Yellowstone National Park, the northern Rocky Mountains would be blanketed in meters of ash, and millimeters would be deposited as far away as New York City, Los Angeles and Miami. An improved computer model finds that the hypothetical, large eruption would create a distinctive kind of ash cloud known as an umbrella, which expands evenly in all directions.
For tiny fractions of a second, when illuminated by a laser pulse, quartz glass can take on metallic properties. The phenomenon, recently revealed by large-scale computer simulations, frees electrons, allowing quartz to become opaque and conduct electricity. The effect could be used to build logical switches which are much faster than today’s microelectronics.
Researchers from North Carolina State Univ. have developed a novel and versatile modeling strategy to simulate polyelectrolyte systems. The model has applications for creating new materials as well as for studying polyelectrolytes, including DNA and RNA. Polyelectrolytes are chains of molecules that are positively or negatively charged when placed in water.
New supercomputing calculations provide the first evidence that particles predicted by the theory of quark-gluon interactions but never before observed are being produced in heavy-ion collisions at the Relativistic Heavy Ion Collider, a facility that is dedicated to studying nuclear physics. These heavy strange baryons, containing at least one strange quark, still cannot be observed directly.
Nature’s artistic and engineering skills are evident in proteins. Scientists at Rice Univ. have now employed their unique theories to show how the interplay between evolution and physics developed these skills. The team used computer models to show that the energy landscapes that describe how nature selects viable protein sequences over evolutionary timescales employ the same forces as those that allow proteins to fold.
A team of economists including Esteban Rossi-Hansberg of Princeton University's Woodrow Wilson School of Public and International Affairs have developed a model that can measure the widespread effects of local industry fluctuations such as sudden closing of a major airline hub. Gauging the power of these fluctuations, or shocks, could be a useful tool when it comes to designing policies to manage past and future shocks.
By now, most scientists agree that the temperature of the planet is rising and that the increase is due to human activities. But the jury still out regarding the variability of that increase. Researchers using “big data” computational tools have recently taken a systematic approach to answering this question and their results point to both higher global temperatures and increasing variability among those temperature extremes.
Until now, computer simulations of habitable climates on Earth-like planets have focused on their atmospheres. Mathematicians and earth sciences experts in the U.K. have recently taken the next step, creating a computer-simulated pattern of ocean circulation on a hypothetical ocean-covered Earth-like planet. They hope to learn how different planetary rotation rates would impact heat transport with the presence of oceans taken into account.
Biological physicists at Rice Univ. have succeeded in analyzing transmembrane protein folding in the same way they study the proteins’ free-floating, globular cousins. They have applied energy landscape theory to proteins that are hard to view because they are inside cell membranes. The method should increase the technique’s value to researchers who study proteins implicated in diseases and possibly in the creation of drugs to treat them.
A decade of research by Rice Univ. scientists has produced a 2-D model to prove how gas hydrate, the “ice that burns,” is formed under the ocean floor. Gas hydrate has potential as a source of abundant energy, if it can be extracted and turned into usable form. It also has potential to do great harm.