26
Mar
2014

The interaction between proteins and small molecule ligands is often described as akin to a lock and key. The complex, three-dimensional geometry of a protein’s structure creates selective and unique binding sites that are only accessible to certain molecules positioned in just the right way. To discover new drugs that can ward off a bacterial infection or silence a renegade ion channel, scientists have to first determine the protein’s structure (the shape of the “lock”) and then test millions of molecules to find the right “key.”

25
Mar
2014

Many building owners today are looking at green retrofitting options to lower energy demand and costs. From single-family homes to skyscrapers, upgrades such as installing more efficient HVAC systems, installing new windows or green roofs, or switching to low-energy light bulbs can lower utility bills and, in many cases, eventually pay for themselves. A whole industry of energy consultants now helps owners plan for their retrofit, and scientists have created computer models to estimate a building’s energy demands and savings under different scenarios.

21
Mar
2014

The second half of our Particles to Cosmos-themed Inside The Discovery Cloud event increased the scale dramatically from viruses to the entire known universe. Katrin Heitmann, an astrophysicist and CI Senior Fellow at Argonne, studies the expansion of the universe, running the largest cosmological simulations ever performed on Argonne's Mira supercomputer. The results of the models provide important references for astronomers using advanced telescopes to search the sky for evidence of elusive dark energy and dark matter.
 

20
Mar
2014

On March 20th, our third Inside The Discovery Cloud event focused on Particles to Cosmos, featuring two researchers who design complex computer models to research vastly different scales. John Grime, of the Center for Multiscale Theory and Simulation, studies microsocopic viruses and proteins smaller many times smaller than a cell. Katrin Heitmann, a CI Senior Fellow at Argonne, studies the expansion of the universe, running the largest cosmological simulations ever performed on Argonne's Mira supercomputer.​ In the first talk, Grime takes us through the creation of coarse-grained models which make it possible to perform previously impossible simulations for chemistry, biology, and materials science.

17
Mar
2014

The completion of the Human Genome Project in 2000 was heralded by its leaders as a landmark event not just for biology, but for the practice of medicine as well. But 14 years later, few applications of genomics have made their way from the laboratory to the clinic. In a story for Reuters, reporter Julie Steenhuysen takes a look at some early signs that the promise of genomic medicine may finally be realized -- for a few diseases, at least.

14
Mar
2014

The prevalence of autism and autism spectrum disorders in the United States nearly doubled between 2000 and 2008, prompting much debate about the driver of this startling increase. Because the cause of these developmental disabilities remains largely unknown, scientists have looked at both genetic and environmental factors, as well as changes in clinical diagnostic patterns, to explain why autism spectrum disorders appear to be on the rise. In a new study published in PLOS Computational Biology, a team led by CI senior fellow Andrey Rzhetsky brought 100 million medical records to bear on this problem, using computational techniques to reveal strong evidence of an environmental influence on autism prevalence.

10
Mar
2014

Cities around the world share common challenges: poverty, crime, education, environmental impacts, and health. The same population density that makes cities important incubators for innovation and culture also makes these issues more concentrated and urgent. Fortunately, cities such as Chicago are coming up with novel solutions for addressing these challenges, with many recent strategies based on the explosion of city data increasingly released by governments and collected by urban researchers.
 

06
Mar
2014

Many biologists now find themselves getting deeper into computational methods as cheaper and easier genetic sequencing creates larger data challenges. But if a biologist gets too caught up in managing their new IT demands, it can be a time sink and a distraction from their original scientific goals. With the launch last year of Globus Genomics, CI researchers created a platform to move many of those analysis and data management tasks to the cloud, simplifying procedures and helping researchers save time and money.

04
Mar
2014

The HIV virus is 60 times smaller than a red blood cell, but it's still a massive problem for scientists. From the perspective of atomic modeling, one tiny virus is equivalent to millions of atoms -- a quantity that's far too high to simulate with today's most powerful supercomputers. So to study HIV and other important biological and chemical molecules, scientists at the CI's Center for Multiscale Theory and Simulation have turned to a simpler approach: coarse-grained modeling.