TCB Publications - Abstract
Jerome Henin, Emad Tajkhorshid, Klaus Schulten, and Christophe Chipot. Diffusion of glycerol through Escherichia coli aquaglyceroporin GlpF. Biophysical Journal, 94:832-839, 2008. (PMC: 2186255)
s. In order to overcome the free energy barriers of the conduction pathway, an adaptive biasing force (ABF) is applied to the glycerol molecule confined in each of the four channels. The results illuminate the critical role played by intramolecular relaxation on the diffusion properties of the permeant. The present free energy calculations reveal that glycerol tumbles and isomerizes on a time scale comparable to that spanned by its ABF-assisted conduction in GlpF. As a result, reorientation and conformational equilibrium of glycerol in GlpF constitute a bottleneck
in the molecular simulations of the permeation event. A profile characterizing the position-dependent diffusion of the permeant has been determined, allowing reaction rate theory to be applied for investigating conduction kinetics based on the measured free energy landscape.
Download Full Text
The manuscripts available on our site are provided for your personal use only and may not be retransmitted or redistributed without written permissions from the paper's publisher and author. You may not upload any of this site's material to any public server, on-line service, network, or bulletin board without prior written permission from the publisher and author. You may not make copies for any commercial purpose. Reproduction or storage of materials retrieved from this web site is subject to the U.S. Copyright Act of 1976, Title 17 U.S.C.
