Bulletin of the American Physical Society
Joint Fall 2022 Meeting of the Texas Section of the APS, Texas Section of the AAPT, and Zone 13 of the SPS
Volume 67, Number 11
Thursday–Saturday, October 13–15, 2022; Rice University, Houston, Texas
Session H01: Poster Session
5:00 PM,
Friday, October 14, 2022
Rice University BRC
Room: Exhibition Hall
Abstract: H01.00007 : Study on the Antioxidants as Inhibitors of Digestive Enzymes Using Stereo-chemical Analysis
Presenter:
Jian Kim
(CRG-NJ)
Authors:
Richard Kyung
(CRG-NJ)
Jian Kim
(CRG-NJ)
The molecules were assessed for thermodynamic stability, reactivity, and polarization. Thermodynamic stability could be measured through optimized energy. Reactivity was measured through the dipole moments and may act as a good indicator of how the molecule may interact with surrounding particles in vivo. Lastly, electrostatic potential maps were used to visualize the polarization and assess the reactivity level of each molecule.
Molecular editing programs equipped with an auto-optimization feature, which determines the theoretical values of a certain structure’s atomic and biochemical properties, and Density Functional Theory (DFT) were used. These tools allow users to build virtually any molecule and optimize its geometry according to various force field options.
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