Collective coordinates and the mechanism for conformational transitions of complex molecules
Abstract
Reduction of dimensionality is crucial for the deeper understanding of the mechanism for large-amplitude conformational transitions of complex molecules. By taking up a six-atomcluster as an illustrative example, we present a general methodology to understand conformational transitions of molecules in terms of the low-dimensional dynamics of molecular gyration radii. The dynamics of gyration radii is generally governed by the interplay between the ordinary potential force and a dynamical force called the internal centrifugal force. We show that the internal centrifugal force can be more important than the original potential barrier and gives rise to a new dynamical barrier that truly dominates the conformational transitions of the system. This kind of dynamical effect should be crucially important in a wide class of molecular reaction dynamics.
Additional Information
© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Article first published online: 7 SEP 2008.Attached Files
Published - YaKoMaKe2007.pdf
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- Eprint ID
- 20518
- Resolver ID
- CaltechAUTHORS:20101026-074214900
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2010-11-30Created from EPrint's datestamp field
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2021-11-09Created from EPrint's last_modified field