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.
