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Pure Appl. Chem.
76(2), 295-302, 2004
Pure and Applied
Vol. 76, Issue 2
Simulations on many scales: The synapse as an example
Department of Biochemistry, University of Oxford,
Rex Richards Building, South Parks Road, Oxford OX1 3QU, UK
Abstract: Computer simulation methods spanning several temporal
and spatial scales are reviewed, focusing on their applications on the
neuromuscular synapse. Quantum mechanics treats the enzymatic catalysis
of neurotransmitters on the picometer scale. Molecular dynamics reveals
conformational changes of the enzyme acetylcholinesterase for nanoseconds.
Brownian dynamics follow the substrate molecule in its diffusion on
the microsecond level. Methods such as finite elements describe the
diffusion of neurotransmitters as a changing concentration continuum
in the synapse. Promising directions for future research include integration
of methods on several scales, and applying these methods to the acetylcholine
[full text - pdf 606KB]
*Pure Appl. Chem. 76,
263-319 (2004). A collection of invited, peer-reviewed articles
by the winners of the 2003 IUPAC Prize for Young Chemists.
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