Tag Archives: molecular machines

Bold Move Forward in Molecular Analyses

Berkeley Lab Researchers Develop New Metrics for X-ray and Neutron Analysis of Flexible Macromolecules

A dramatic leap forward in the ability of scientists to study the structural states of macromolecules such as proteins and nanoparticles in solution has been achieved by a pair of researchers with the U.S. Department of Energy (DOE)’s Lawrence Berkeley National Laboratory (Berkeley Lab). The researchers have developed a new set of metrics for analyzing data acquired via small angle scattering (SAS) experiments with X-rays (SAXS) or neutrons (SANS). Among other advantages, this will reduce the time required to collect data by up to 20 times.

“SAS is the only technique that provides a complete snapshot of the thermodynamic state of macromolecules in a single image,” says Robert Rambo, a scientist with Berkeley Lab’s Physical Biosciences Division, who developed the new SAS metrics along with John Tainer of Berkeley Lab’s Life Sciences Division and the Scripps Research Institute. (more…)

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How Computers Push on the Molecules They Simulate

Berkeley Lab bioscientists and their colleagues decipher a far-reaching problem in computer simulations

Because modern computers have to depict the real world with digital representations of numbers instead of physical analogues, to simulate the continuous passage of time they have to digitize time into small slices. This kind of simulation is essential in disciplines from medical and biological research, to new materials, to fundamental considerations of quantum mechanics, and the fact that it inevitably introduces errors is an ongoing problem for scientists.

Scientists at the U.S. Department of Energy’s Lawrence Berkeley National Laboratory (Berkeley Lab) have now identified and characterized the source of tenacious errors and come up with a way to separate the realistic aspects of a simulation from the artifacts of the computer method. The research was done by David Sivak and his advisor Gavin Crooks in Berkeley Lab’s Physical Biosciences Division and John Chodera, a colleague at the California Institute of Quantitative Biosciences (QB3) at the University of California at Berkeley. The three report their results in Physical Review X. (more…)

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