원문정보
초록
영어
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 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.
목차
1. Introduction
2. Experimental Section
3. Results and Discussion
4. Conclusion
References