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Pete Myers of Environmental Health Sciences, Virginia, has developed TiPED a tiered protocol for testing chemicals to see whether they are likely to be endocrine disruptors. TiPED includes broad in silico evaluation and specific assays at the cellular and whole-organism level. 'It's a voluntary program to be used by chemists, with the help of environmental health scientists, as they work with new chemicals in the lab before they move into the market,' Myers explains.





Hitoshi Goto of Toyohashi University of Technology and colleagues have developed a high-performance molecular simulation tool to study molecular conformations with a view to improving drug design and the development of agrochemicals. The system, CONFLEX, together with its graphical user interface BARISTA, enables researchers to visualize the possible spatial arrangements of atoms in a molecule and then home in on the energetically stable conformations. The same algorithms can be used to study polymorphisms in a crystalline material. Developing these algorithms is very complex and time consuming, says Goto. In fact, I've been working on them for over a decade.





Arieh Warshel of the Dana and David Dornsife College of Letters, Arts and Sciences receives the 2012 Soft Matter & Biophysical Chemistry Award from the Royal Society of Chemistry for the work he and his team does in pioneering computer simulations of the functions of biological molecules. Warshel's scientific interest was first piqued in the 1960s as a young kibbutznik studying chemistry at the Technion, Israel Institute of Technology, in Haifa when he asked himself just how do enzymes speed up chemical reactions? Warshel went on to develop the Empirical Valence Bond method (EVB) to capture the quantum mechanics of the asymptotic features of enzymatic reactions. Today, he is regarded as the founder of computational enzymology.





A new way to unlock the potential of nanomaterials was reported in December in the journal Science. Yun Liu and colleagues at the National Institute for Standards and Technology's Center for Neutron Research and colleagues have developed a new method of atomic-layer deposition (ALD). ALD involves applying a high overpotential to deposit a layer of platinum metal on a surface and then to toggle this to an underpotential to generate a layer of hydrogen. The hydrogen remains in place only briefly and is then lost as they add each new layer of platinum. The surprising thing is that such thin-layer control is not usually observed, the hydrogen layer at underpotential is key to success. The discovery could lead to a new method for growing metal oxides or semiconductor layers at the atomic scale.





The next generation of semi-synthetic fuels derived from non-food biomass, coal and natural gas could remove America's reliance on dwindling oil reserves as well as allowing the nation to lower its overall carbon emissions. Princeton University's Christodoulos Floudas and his team have evaluated various scenarios involving removing oil from the US energy equation. The goal is to produce sufficient fuel and also to cut carbon dioxide emissions, or the equivalent, by 50%, he explains. The question was not only can it be done, but also can it be done in an economically attractive way. The answer is affirmative in both cases.





Nuclear magnetic relaxometry can be used to monitor the chemical particulate outpouring from brain tumors using a standard blood sample rather than having to obtain hazardous and invasive biopsies. The approach offers medical researchers and oncologists with an effective and simple way to diagnose and monitor the aggressive and most common form of brain cancer glioblastoma multiforme. The technique homes in on what was previously thought to be nothing more interesting than cell dust present in blood samples from cancer patients. Ralph Weissleder and colleagues at Massachusetts General Hospital have homed in on the chemicals within these microvesicles as trackable biomarkers for this particular cancer as well as potentially other diseases.