Simulations unravel outer membrane transport...( changing its conformation in ways that ...)

A second simulation exerted a force near the center of gravity of the luminal domain, pulling it out of the barrel in one piece. This required an enormous input of energy, however.

The force that we applied was about 4,000 picoNewtons, Tajkhorshid said. This is an order of magnitude higher than that required to induce the unfolding. This clearly indicates that the unplugging mechanism is very unlikely.

Coupled with increasingly sophisticated crystallographic studies and basic biological data, simulations help researchers study the interactions of multiple proteins in complex systems, such as the TonB-dependent transporter, Gumbart said.

As we get more computational power, were looking less at single proteins and more and more at the interaction of proteins, he said. And this is going in the direction of whats called systems biology. This is essential because none of these proteins actually works alone. Each works in concert with many other things.

Tajkhorshid is also a professor of pharmacology in the College of Medicine and an affiliate of the Beckman Institute and the Center for Biophysics and Computational Biology in the College of Liberal Arts and Sciences.

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Contact: Diana Yates
diya@uiuc.edu
217-333-5802
University of Illinois at Urbana-Champaign
5-Jun-2007