Article
Bridging timescales and length scales: from macroscopic flux to the molecular mechanism of antibiotic diffusion through porins.
Biophysical journal - 17 Feb 2010
Hajjar Eric, Mahendran Kozhinjampara R, Kumar Amit, Bessonov Andrey, Petrescu Mircea, Weingart Helge, Ruggerone Paolo, Winterhalter Mathias, Ceccarelli Matteo
Abstract excerpt
Our aim in this study was to provide an atomic description of ampicillin translocation through OmpF, the major outer membrane channel in Escherichia coli and main entry point for beta-lactam antibiotics. By applying metadynamics simulations, we also obtained the energy barriers along the diffusio...
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