ArticleJournal of molecular modeling2024
The phosphodiester dissociative hydrolysis of a DNA model promoted by metal dications.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Dual-Mode Plasmonic Colorimetric/Photothermal Aptasensor for OTA: Based on a MnFoods (Basel, Switzerland) · 2025Article
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Authors and funding
4 authors.
Funding
Abstract
contextPhosphodiester bonds, which form the backbone of DNA, are highly stable in the absence of catalysts. This stability is crucial for maintaining the integrity of genetic information. However, when exposed to catalytic agents, these bonds become susceptible to cleavage. In this study, we investigated the role of different metal dications (Ca
methodsDFT calculations were employed using Gaussian 16 software, applying the B3LYP hybrid functional with def2-SVP basis sets and GD3BJ dispersion corrections. Full geometry optimizations were performed for the initial and transition states, followed by identifying energy barriers associated with phosphodiester bond cleavage. The optimization criteria included maximum force, root-mean-square force, displacement, and energy convergence thresholds.
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