Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense
Abstract
:1. Introduction
2. Results
2.1. In Vacuum Reaction Pathways
2.2. Effect of a Perturbing Environment on the Energy Barrier
2.3. Analysis of the Environment Perturbation
3. Discussion
4. Materials and Methods
4.1. Theoretical Background: The Perturbed Matrix Method (PMM)
4.2. Helmholtz Free Energy Change along a Reaction Coordinate
4.3. Computational Details
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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De Sciscio, M.L.; D’Annibale, V.; D’Abramo, M. Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense. Int. J. Mol. Sci. 2022, 23, 14515. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms232314515
De Sciscio ML, D’Annibale V, D’Abramo M. Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense. International Journal of Molecular Sciences. 2022; 23(23):14515. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms232314515
Chicago/Turabian StyleDe Sciscio, Maria Laura, Valeria D’Annibale, and Marco D’Abramo. 2022. "Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense" International Journal of Molecular Sciences 23, no. 23: 14515. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms232314515