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Pitfalls in the use of the torsion angle driving method for the calculation of conformational interconversions

✍ Scribed by Ulrich Burkert; Norman L. Allinger

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
586 KB
Volume
3
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Several deficiencies and potential sources of error in the torsion angle driving method, the approach employed most frequently for the simulation of conformational interconversions, have been studied. A general explanation of the observed effects is given in terms of the energy surface and of the effects brought about by β€œside valleys.” Several examples of molecular mechanics calculations of conformational interconversions, among them the cyclohexane ring inversion, illustrate the problems.

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