Bulletin of the American Physical Society
2023 Annual Meeting of the APS Mid-Atlantic Section
Friday–Sunday, November 3–5, 2023; University of Delaware, Newark, Delaware
Session F01: Poster Session
4:00 PM,
Saturday, November 4, 2023
University of Delaware
Room: ISE Lab (ground floor)
Abstract: F01.00011 : Study on Molecular Characteristics of Extracts from Chamaecyparis obtusa to Assess Their Radical Scavenging Activity
Presenter:
Richard Kyung
(CRG-NJ)
Authors:
Richard Kyung
(CRG-NJ)
Kyeonghun Lee
(University of Minnesota Twin Cities)
Vitgaon Kim
(JMD School)
In his paper, the theoretical and computational analysis of the radical scavenging activity of those various antioxidant compounds was performed. To assess the molecule's effectiveness and analyze molecular data, a three-dimensional structure of each molecule was built using computer simulations. Optimized shape and energy of optimization were found. Molecular properties such as molecular weight, dipole moment, polarizability, van der Waals volume, and surface area were studied to compare the physical and chemical behaviors of the compounds. Specifically, the dipole moment was calculated to predict the activity of each molecule. An electrostatic potential map was also obtained to predict the behaviors of the molecular dynamics. A quantum mechanics approach, such as the Density Functional Theory (DFT), was employed in the biochemical and chemiophysical analysis.
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