Temperature Dependency on Conformational Sampling of 12-Crown-4 by Simulated Annealing

• Journal title : Journal of the Chosun Natural Science
• Volume 6, Issue 1,  2013, pp.8-11
• Publisher : The Research Institute of Chosun Natural Science
• DOI : 10.13160/ricns.2013.6.1.008
Title & Authors
Temperature Dependency on Conformational Sampling of 12-Crown-4 by Simulated Annealing
Gadhe, Changdev G.; Cho, Seung Joo;

Abstract
In this manuscript, we report a protocol to determine most of the lowest energy conformations from the ensemble of conformations. 12-crown-4 was taken as study compound to get the most of energy minima conformations. Molecular dynamic (MD) simulation for 1 nanosecond (ns) was performed at 300, 500, 700, 900 and 1100 K temperature. At particular interval conformations were sampled. Then Gaussian program was used to minimize compounds using PM6 energy levels. Duplicates were removed by checking energy as well as mirror image conformations, and only unique conformations were retained for the next $\small{6-31+G^*}$ level minimization. It was observed that upto certain increment in temperature the number of unique conformations were increased, but afterword it decreased.
Keywords
Molecular Dynamics;Simulated Annealing;Conformational Sampling;PM6;$\small{6-31^*}$;
Language
English
Cited by
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