Chemistry Student/Faculty Research Collaboration is Published – Hobart and William Smith Colleges \
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Chemistry Student/Faculty Research Collaboration is Published

An article titled “A Comparison of the Low Mode and Monte Carlo Conformational Search Methods” by Emelyn Smith '03, Rosina Lombardi '01, Kent Sinclair '01, Alla Goldberg '98, Melissa Rappleye '01, Myrianne Dure '02, and Carol Parish, assistant professor of chemistry, was published in the Journal of Molecular Graphics and Modeling.

This work investigated two widely used methods for searching the conformational space of complex molecules. The Low Mode, Monte Carlo and a hybrid Low Mode-Monte Carlo method were used to search the potential energy surface of three diverse molecular systems. It was determined that either method, or a combination of the methods, was equally efficient at searching the conformational space of the smaller molecular systems while a 50:50 hybrid of Low Mode and Monte Carlo is most efficient at searching the space of the larger molecules. This work provides a significant roadmap for other researchers in their selection of optimal conformational search protocols.