Document Type

Presentation - Poster - Display Only

Analyzing the strength of the amine bond of guanine via potential curve analysis: A computational approach

Authors

• Yan Poniatovskyi, Southern Adventist UniversityFollow
• Joshua Robert Bedwell, Southern Adventist University
• Vola Andrianarijaona, School of Engineering and Physics, Southern Adventist University

Department

Physics & Engineering

Date of Activity

8-19-2025

Abstract

The deamination of guanine can be a cause of single point DNA mutations. In this study, the strength of the amine bond was examined using DFT and B3LYP to map out the bond’s potential curves under conditions of various charges being imposed on the molecule. Such an approach yielded a few potential curves that do not exhibit the expected behavior and rather, show crossings in potential energy curves. Discussions regarding the suspected causes of these unexpected behaviors are included in the poster presentation. The Mulliken charge analysis of guanine under these conditions is coherent with the proposition that the deamination of guanine proceeds through a mechanism that involves nucleophilic attack by H2O.

Comments

https://acs.digitellinc.com/live/35/session/564189

Recommended Citation

Poniatovskyi, Yan; Bedwell, Joshua; Andrianarijaona, Vola Analyzing the strength of the amine bond of guanine via potential curve analysis. Poster Presented at the 30th ACS National Meeting & Exposition, Washington, DC, August 17–21, 2025.