Chloride Ion Transport by the E. coli CLC Cl−/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study

We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl− ion migration through the transmembrane domain of a prototypical E. coli CLC Cl−/H+ antiporter by employing combined quantum-mechanical (QM) and molecular-mechanical (MM) calculations. The SMD simulations revealed...

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Bibliographic Details
Main Authors: Chun-Hung Wang, Adam W. Duster, Baris O. Aydintug, MacKenzie G. Zarecki, Hai Lin
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-03-01
Series:Frontiers in Chemistry
Subjects:
CLC
Online Access:http://journal.frontiersin.org/article/10.3389/fchem.2018.00062/full