Hauptseite > Publikationsdatenbank > Hydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations > print

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005     20240625095114.0
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100 1 _ |a Calandrini, V.
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245 _ _ |a Hydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations
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520 _ _ |a 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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700 1 _ |a Dreyer, J.
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700 1 _ |a Ippoliti, E.
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700 1 _ |a Carloni, P.
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773 _ _ |a 10.1063/1.4901111
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