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A molecular dynamics study of ring formation in flexible molecules

✍ Scribed by W. Smith; A. Wilton; F. Müller-Plathe

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
554 KB
Volume
184
Category
Article
ISSN
0009-2614

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✦ Synopsis

In this exploratory study, the methods of molecular dynamics and Brownian dynamics have been used to investigate the dynamics of ring formation in a simple, idealised, flexible molecule. Particular attention has been paid to the formation and persistence of the bond responsible for ring closure. The effects of temperature and the influence of a "stochastic solvent" on the stability of the conformational structures have also been examined. Techniques for identifying quasi-stable structures in a simulation are outlined.

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