Journal Article

FZJ-2015-03619

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Hydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations

Calandrini, V.FZJ* ; Dreyer, J.FZJ* ; Ippoliti, E. ; Carloni, P. (Corresponding Author)FZJ*

2014
American Institute of Physics Melville, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/18996  doi:10.1063/1.4901111

Abstract: Chloride anions permeate the bacterial NanC porin in physiological processes. Here we present a DFT-based QM/MM study of this porin in the presence of these anions. Comparison is made with classical MD simulations on the same system. In both QM/MM and classical approaches, the anions are almost entirely solvated by water molecules. However, the average water–Cl− distance is significantly larger in the first approach. Polarization effects of protein groups close to Cl− anion are sizeable. These effects might modulate the anion-protein electrostatic interactions, which in turn play a central role for selectivity mechanisms of the channel.

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Contributing Institute(s):

1. GRS (GRS)
2. Computational Biomedicine (IAS-5)
3. Computational Biomedicine (INM-9)

Research Program(s):

1. 899 - ohne Topic (POF2-899) (POF2-899)

Appears in the scientific report 2015

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Database coverage:
; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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