Open Access
Article
The computer simulation of proton transport in biomolecular systems
Gregory A Voth1
1
Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, 315 S. 1400 E., RM. 2020, University of Utah, Salt Lake City, UT 84112, USA. voth@chem.utah.edu
DOI: 10.2741/1213 Volume 8 Issue 6, pp.1384-1379
Published: 01 September 2003
(This article belongs to the Special Issue Proton transport in biological systems)
Abstract

A Molecular Dynamics computer simulation model for describing proton transport in biomolecular systems will be reviewed. The development of the underlying computational method which allows us to study the structural and dynamical properties of excess protons in these channels will first be discussed. Several applications of the methodology to study proton transport in channel environments will then be described. In each case, insight will be provided into the atomistic factors which determine the proton transport rate and the underlying mechanism(s) for the proton hopping process. More extensive background and results for the M2 channel in the influenza A virus will also be presented.

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Gregory A Voth. The computer simulation of proton transport in biomolecular systems. Frontiers in Bioscience-Landmark. 2003. 8(6); 1384-1379.