REMD Simulations of Full-Length Alpha-Synuclein Together with Ligands Reveal Binding Region and Effect on Amyloid Conversion
Abstract
:1. Introduction
2. Results
2.1. Predicted Binding Sites Agree Well with Experiments
2.2. The Ligand Binding Modulates Conformational Ensemble and Amyloid Conversion of Alpha-Synuclein
3. Discussion
4. Methods
4.1. System Construction and Simulation
4.2. Binding Site Prediction
4.3. Conformational Ensemble Analysis
5. Conclusions
Funding
Institutional Review Board Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Semenyuk, P.I. REMD Simulations of Full-Length Alpha-Synuclein Together with Ligands Reveal Binding Region and Effect on Amyloid Conversion. Int. J. Mol. Sci. 2022, 23, 11545. https://doi.org/10.3390/ijms231911545
Semenyuk PI. REMD Simulations of Full-Length Alpha-Synuclein Together with Ligands Reveal Binding Region and Effect on Amyloid Conversion. International Journal of Molecular Sciences. 2022; 23(19):11545. https://doi.org/10.3390/ijms231911545
Chicago/Turabian StyleSemenyuk, Pavel I. 2022. "REMD Simulations of Full-Length Alpha-Synuclein Together with Ligands Reveal Binding Region and Effect on Amyloid Conversion" International Journal of Molecular Sciences 23, no. 19: 11545. https://doi.org/10.3390/ijms231911545