On the Simulation of Conformational Transitions: Smoothing Path Energy Minimization Results
- 1 May 1995
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 14 (4-5) , 291-302
- https://doi.org/10.1080/08927029508022024
Abstract
Path energy minimization is a method for calculating a quasi-continuous reaction path linking two known conformers of a molecule. Although the method locates the transition state configuration lower energy regions of the path are not optimized. This work examines four methods of following routes downhill from the transition state. Results are compared for the test system of a pucker angle change for the sugar α-D-xylulofuranose. Restrained energy minimization is found to be the superior method. The steepest descents path obtained by this method is shown to be distinct from the route found by adiabatic mapping.Keywords
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