Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations
Abstract
:1. Introduction
2. Results
2.1. Binding Contacts
2.2. Structural Analysis
2.3. Free-Energy Calculations
3. Discussion
4. Materials and Methods
4.1. REST Simulations
4.2. Analysis
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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System | Ratio 1:1 | Ratio 2:1 | Ratio 3:1 |
---|---|---|---|
Monomers only [19] | 1 monomer | 2 monomers | 3 monomers |
AuNP | 1 monomer + 1 AuNP | 2 monomers + 1 AuNP | 3 monomers + 1 AuNP |
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Tavanti, F.; Pedone, A.; Menziani, M.C. Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations. Int. J. Mol. Sci. 2021, 22, 26. https://doi.org/10.3390/ijms22010026
Tavanti F, Pedone A, Menziani MC. Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations. International Journal of Molecular Sciences. 2021; 22(1):26. https://doi.org/10.3390/ijms22010026
Chicago/Turabian StyleTavanti, Francesco, Alfonso Pedone, and Maria Cristina Menziani. 2021. "Disclosing the Interaction of Gold Nanoparticles with Aβ(1–40) Monomers through Replica Exchange Molecular Dynamics Simulations" International Journal of Molecular Sciences 22, no. 1: 26. https://doi.org/10.3390/ijms22010026