Dynamics of OmpF Trimer Formation in the Bacterial Outer Membrane of Escherichia coli
作者： Huilin Ma , Aliza Khan , Shikha Nangia
DOI: 10.1021/ACS.LANGMUIR.7B02653
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摘要: The self-assembly of outer membrane protein F (OmpF) in the Escherichia coli Gram-negative bacteria was studied using multiscale molecular dynamics simulations. To accommodate long time scale required for assembly, coarse-grained parametrization E. lipids first developed. OmpF monomers formed stable dimers at specific protein–protein interactions sites irrespective lipid environment. dimer intermediate asymmetric but provided a template to form symmetric trimer. Superposition analysis self-assembled trimer with X-ray crystal structure available data bank showed excellent agreement global root-mean-square deviation less than 2.2 A. free energy change associated formation −26 ± 1 kcal mol–1, and bind monomer yielded −56 4 mol–1. Based on thermodynamic data, an alternate path via interactio...
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