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000201304 1001_ $$0P:(DE-Juel1)146008$$aDreyer, Jens$$b0$$ufzj
000201304 245__ $$aIon Permeation in the NanC Porin from Escherichia coli: Free Energy Calculations along Pathways Identified by Coarse-Grain Simulations
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000201304 520__ $$aUsing the X-ray structure of a recently discovered bacterial protein, the N-acetylneuraminic acid-inducible channel (NanC), we investigate computationally K+ and Cl– ions’ permeation. We identify ion permeation pathways that are likely to be populated using coarse-grain Monte Carlo simulations. Next, we use these pathways as reaction coordinates for umbrella sampling-based free energy simulations. We find distinct tubelike pathways connecting specific binding sites for K+ and, more pronounced, for Cl– ions. Both ions permeate the porin preserving almost all of their first hydration shell. The calculated free energy barriers are G# ≈ 4 kJ/mol and G# ≈ 8 kJ/mol for Cl– and K+, respectively. Within the approximations associated with these values, discussed in detail in this work, we suggest that the porin is slightly selective for Cl– versus K+. Our suggestion is consistent with the experimentally observed weak Cl– over K+ selectivity. A rationale for the latter is suggested by a comparison with previous calculations on strongly anion selective porins.
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000201304 7001_ $$0P:(DE-HGF)0$$aStrodel, Paul$$b1
000201304 7001_ $$0P:(DE-Juel1)146009$$aIppoliti, Emiliano$$b2$$ufzj
000201304 7001_ $$0P:(DE-HGF)0$$aFinnerty, Justin$$b3
000201304 7001_ $$0P:(DE-HGF)0$$aEisenberg, Bob$$b4
000201304 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b5$$eCorresponding Author$$ufzj
000201304 773__ $$0PERI:(DE-600)2006039-7$$a10.1021/jp4081838$$gVol. 117, no. 43, p. 13534 - 13542$$n43$$p13534 - 13542$$tThe @journal of physical chemistry <Washington, DC> / B$$v117$$x1520-5207$$y2013
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