Hydration of chloride anions in the NanC Porin from Escherichia coli: a comparative study by QM/MM and MD simulations

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 enti...

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Veröffentlicht in:	The Journal of chemical physics 2014-12, Vol.141 (22), p.22D521-22D521
Hauptverfasser:	Calandrini, V, Dreyer, J, Ippoliti, E, Carloni, P
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions Bacterial Outer Membrane Proteins - chemistry Binding Sites Chlorides - chemistry Comparative studies E coli Escherichia coli - chemistry Escherichia coli Proteins - chemistry Hydrogen Bonding Molecular Dynamics Simulation Porins - chemistry Proteins Quantum Theory Thermodynamics Water - chemistry
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