| HOME | HELP | FEEDBACK | SUBSCRIPTIONS | ARCHIVE | SEARCH | TABLE OF CONTENTS |
Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, Salt Lake City, Utah
Correspondence: Address reprint requests to Gregory A. Voth, Tel.: 801-581-7272; Fax: 801-581-4353; E-mail: voth{at}chem.utah.edu.
Classical molecular dynamics simulations using the multistate empirical valence bond model for aqueous proton transport were performed to characterize the hydration structure of an excess proton inside a leucine-serine synthetic ion channel, LS2. For such a nonuniform pore size ion channel, it is found that the Zundel ion (H5O2+) solvation structure is generally more stable in narrow channel regions than in wider channel regions, which is in agreement with a recent study on idealized hydrophobic proton channels. However, considerable diversity in the relative stability of the Zundel to Eigen cation (H9O4+) was observed. Three of the five wide channel regions, one located at the channel's center and the other two located near the channel mouths, are found to show extraordinary preference for the Eigen solvation structure. This implies that proton hopping is inhibited in these regions and therefore suggests that these regions may behave as barriers in the proton conducting pathway inside the channel. The proton solvation is also greatly influenced by the local molecular environment of the protein. In particular, the polar side chains of the Ser residues, which are intimately involved in the solvation structure, can greatly influence proton solvation. However, no preference of the influence by the various Ser side chains was found; they can either promote or prevent the formation of certain solvation structures.
This article has been cited by other articles:
 |
|
 |
|
  I. Kurtz, J. Kraut, V. Ornekian, and M. K. Nguyen Acid-base analysis: a critique of the Stewart and bicarbonate-centered approaches Am J Physiol Renal Physiol, May 1, 2008; 294(5): F1009 - F1031. [Abstract] [Full Text] [PDF]
|
|
|
|
 |
|
 H. Chen, B. Ilan, Y. Wu, F. Zhu, K. Schulten, and G. A. Voth Charge Delocalization in Proton Channels, I: The Aquaporin Channels and Proton Blockage Biophys. J., January 1, 2007; 92(1): 46 - 60. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
Y. Wu, B. Ilan, and G. A. Voth Charge Delocalization in Proton Channels, II: The Synthetic LS2 Channel and Proton Selectivity Biophys. J., January 1, 2007; 92(1): 61 - 69. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
M. O. Jensen, U. Rothlisberger, and C. Rovira Hydroxide and Proton Migration in Aquaporins Biophys. J., September 1, 2005; 89(3): 1744 - 1759. [Abstract] [Full Text] [PDF]
|
|
|
|
 |
|
 J. Xu and G. A. Voth Chemical Theory and Computation Special Feature: Computer simulation of explicit proton translocation in cytochrome c oxidase: The D-pathway PNAS, May 10, 2005; 102(19): 6795 - 6800. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
H. L. Tepper and G. A. Voth Protons May Leak through Pure Lipid Bilayers via a Concerted Mechanism Biophys. J., May 1, 2005; 88(5): 3095 - 3108. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
M. Baaden and M. S. P. Sansom OmpT: Molecular Dynamics Simulations of an Outer Membrane Enzyme Biophys. J., November 1, 2004; 87(5): 2942 - 2953. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
T. Chou Water Alignment, Dipolar Interactions, and Multiple Proton Occupancy during Water-Wire Proton Transport Biophys. J., May 1, 2004; 86(5): 2827 - 2836. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
A. Burykin and A. Warshel What Really Prevents Proton Transport through Aquaporin? Charge Self-Energy versus Proton Wire Proposals Biophys. J., December 1, 2003; 85(6): 3696 - 3706. [Abstract] [Full Text] [PDF]
|
|
| HOME | HELP | FEEDBACK | SUBSCRIPTIONS | ARCHIVE | SEARCH | TABLE OF CONTENTS |
