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000201314 1001_ $$0P:(DE-Juel1)166168$$aCalandrini, V.$$b0$$ufzj
000201314 245__ $$aHydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations
000201314 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2014
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000201314 520__ $$aChloride anions permeate the bacterial NanC porin in physiological processes. Here we present a DFT-based QM/MM study of this porin in the presence of these anions. Comparison is made with classical MD simulations on the same system. In both QM/MM and classical approaches, the anions are almost entirely solvated by water molecules. However, the average water–Cl− distance is significantly larger in the first approach. Polarization effects of protein groups close to Cl− anion are sizeable. These effects might modulate the anion-protein electrostatic interactions, which in turn play a central role for selectivity mechanisms of the channel.
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000201314 7001_ $$0P:(DE-Juel1)146008$$aDreyer, J.$$b1$$ufzj
000201314 7001_ $$00000-0001-5513-8056$$aIppoliti, E.$$b2
000201314 7001_ $$0P:(DE-Juel1)145614$$aCarloni, P.$$b3$$eCorresponding Author$$ufzj
000201314 773__ $$0PERI:(DE-600)1473050-9$$a10.1063/1.4901111$$gVol. 141, no. 22, p. 22D521 -$$n22$$p22D521 -$$tThe @journal of chemical physics$$v141$$x1089-7690$$y2014
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