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EnglishAlthough the role of general bacterial porins is well established as main pathway for polar antibiotics, the molecular details of their mode-of-action are still under debate. Using molecular dynamics simulations and water as a probe, we demonstrated the strong ordering of water molecules, differently tuned along the axis of diffusion in the transversal direction. Preserved features and important differences were characterized for different channels, allowing to put forward a general model for molecular filtering. The intrinsic electric field, responsible for water ordering, (i) filters those dipolar molecules that can compensate the entropy decrease by dipole alignment in the restricted region and (ii) might create an additional barrier by changing direction when escaping from the restricted region. We tested this model using two antibiotics, cefepime and cefotaxime, through metadynamics free energy calculations. A rational drug design should take this into account for screening molecules with improved permeation properties
Filtering with electric field: the case of E. coli porins / Acosta Gutierrez, S; Scorciapino, MARIANO ANDREA; Bodrenko, I; Ceccarelli, Matteo. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - 6:10(2015), pp. 1807-1812.
| Titolo: | Filtering with electric field: the case of E. coli porins |
| Autori: | |
| Data di pubblicazione: | 2015 |
| Rivista: | |
| Citazione: | Filtering with electric field: the case of E. coli porins / Acosta Gutierrez, S; Scorciapino, MARIANO ANDREA; Bodrenko, I; Ceccarelli, Matteo. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - 6:10(2015), pp. 1807-1812. |
| Handle: | http://hdl.handle.net/11584/60780 |
| Tipologia: | 1.1 Articolo in rivista |
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| J Phys Chem Lett 2015 Acosta-Gutierrez-1.pdf | versione editoriale | Non specificato | Administrator Richiedi una copia |
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