TCB Publications - Abstract

Emad Tajkhorshid, Fangqiang Zhu, and Klaus Schulten. Kinetic theory and simulation of single-channel water transport. In S. Yip, editor, Handbook of Materials Modeling, Vol. I: Methods and Models, pp. 1797-1822. Springer, Netherlands, 2005.

TAJK2005A Water translocation between various compartments of a system is a fundamental process in biology of all living cells and in a wide variety of technological problems. Owing to advances in computer simulation, water transport has been studied in a variety of molecular systems ranging from biological water channels to artificial nanotubes. While simulations have successfully described various kinetic aspects of water transport, offering a simple, unified model to describe trans-channel translocation of water turned out to be a nontrivial task. This paper presents a detailed description of water motion and permeation through water channels, through a comprehensive survey of the theory associated with single-channel water transport, methodologies developed to simulate such events, and comparison of experimental and calculated observables. The main objective is to provide the reader with a clear description of experimentally measurable properties of water channels. Our description links these properties to the microscopic structure and dynamics of channels. We show how observables like channel permeabilities can be examined by computer simulation, and we present a mathematical theory of single-channel water transport.

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