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Issue 13, 2016
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Macroscopic electric field inside water-filled biological nanopores

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Abstract

Multi-drug resistance bacteria are a challenging problem of contemporary medicine. This is particularly critical for Gram-negative bacteria, where antibiotics are hindered by the outer membrane to reach internal targets. Here more polar antibiotics make use of nanometric water-filled channels to permeate inside. We present in this work a computational all-atom approach, using water as a probe, for the calculation of the macroscopic electric field inside water-filled channels. The method allows one to compare not only different systems but also the same system under different conditions, such as pH and ion concentration. This provides a detailed picture of electrostatics in biological nanopores shedding more light on how the charged residues of proteins determine the electric field inside, and also how medium can tune it. These details are central to unveil the filtering mechanism behind the permeation of small polar molecules through nanometric water-filled channels.

Graphical abstract: Macroscopic electric field inside water-filled biological nanopores

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Article information


Submitted
22 Dec 2015
Accepted
17 Feb 2016
First published
17 Feb 2016

Phys. Chem. Chem. Phys., 2016,18, 8855-8864
Article type
Paper
Author version available

Macroscopic electric field inside water-filled biological nanopores

S. A. Gutiérrez, I. Bodrenko, M. A. Scorciapino and M. Ceccarelli, Phys. Chem. Chem. Phys., 2016, 18, 8855
DOI: 10.1039/C5CP07902K

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