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

J Chem Phys. 2014 Dec 14;141(22):22D521. 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.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Bacterial Outer Membrane Proteins / chemistry*
  • Binding Sites
  • Chlorides / chemistry*
  • Escherichia coli / chemistry*
  • Escherichia coli Proteins / chemistry*
  • Hydrogen Bonding
  • Molecular Dynamics Simulation
  • Porins / chemistry*
  • Quantum Theory
  • Thermodynamics
  • Water / chemistry*

Substances

  • Bacterial Outer Membrane Proteins
  • Chlorides
  • Escherichia coli Proteins
  • NanC protein, E coli
  • Porins
  • Water