A Research Project by Xiaotong Zuo, Aug. 2015 - Feb. 2016.
###Introduction
Acinetobacter baumannii is an environmental bacterium that has recently become a significant source of hospital-acquired infections. Here we modeled the C-terminal glycosylation structures of the major pilin subunit, PilA, from two Acinetobacter strains, ACICU and M2, which shows a substantial reduction in surface area available for antibody binding, suggesting a role for pilin glycosylation in immune escape.
###Modeling Algorithm
The glycans attached to PilA ACICU and M2 were modeled using PyRosetta protein structural modeling suite. The initial models were generated in the Discovery Studio Visualizer. And then the glycans were modeled using the FloppyTail Algorithm. The protocol consists two parts.
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In the low-resolution part, a random perturbation of the torsion angles was applied.
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The structures were then refined in the high-resolution part by applying a more precise perturbation of the torsion angles, the side-chain packing and the minimization.
With this protocol, 6000 structures of PilA ACICU and 6000 structures of PilA M2 were generated.
(revised on 02/16/2016)