✦ LIBER ✦

A new method to calculate reaction paths for conformation transitions of large molecules

✍ Scribed by Oliver S. Smart

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 927 KB
Volume: 222
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00374-2

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✦ Synopsis

Path energy minimization (PEM), a novel method for the generation of a reaction path linking two known conformers of a molecule, is presented. The technique is based on optimizing a function which closely approximates the peak potential energy of a quasi-continuous path between the fmed end points. A transition involving the change in the pucker angle of a-Dxylulofuranose is used as a test case. The method is shown to be capable of identifying transition state structures and energy barriers. The utility of the method is demonstrated by an application to substantial conformational transition of the ion-channel forming polypeptide gramicidin A.

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