Comparative Molecular Dynamics Investigation of the Electromotile Hearing Protein Prestin
Abstract
:1. Introduction
2. Methods
2.1. System Setup
2.2. Simulation Details
2.3. Analysis
3. Results and Discussion
3.1. Structural Models and Validation
3.2. Conformational Variability
3.3. Key Residues in the Interaction Network
3.4. MD Simulations with an Applied Electric Field
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Domain | rPres In | rPres Out | zPres In | zPres Out |
---|---|---|---|---|
Core | L95 (8) | V92 (7) | L100 (8) | V93 (8) |
A100 (7) | M143 (7) | I145 (8) | V108 (7) | |
A102 (7) | F351 (7) | A346 (8) | F138 (7) | |
L104 (7) | L96 (7) | M144 (7) | ||
V107 (7) | A103 (7) | A149 (7) | ||
C124 (7) | M104 (7) | L342 (7) | ||
M143 (7) | V108 (7) | |||
V147 (7) | A139 (7) | |||
V182 (7) | L342 (7) | |||
E374 (7) | I349 (7) | |||
Q403 (7) | ||||
Gate | V444 (8) | A217 (8) | L443 (7) | A220 (7) |
A218 (7) | A218 (8) | L451 (7) | A221 (7) | |
M225 (7) | V221 (7) | |||
L257 (7) | L292 (7) | |||
L435 (7) | ||||
A442 (7) | ||||
I443 (7) | ||||
L488 (7) |
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Abrusci, G.; Tarenzi, T.; Sturlese, M.; Giachin, G.; Battistutta, R.; Lattanzi, G. Comparative Molecular Dynamics Investigation of the Electromotile Hearing Protein Prestin. Int. J. Mol. Sci. 2021, 22, 8318. https://doi.org/10.3390/ijms22158318
Abrusci G, Tarenzi T, Sturlese M, Giachin G, Battistutta R, Lattanzi G. Comparative Molecular Dynamics Investigation of the Electromotile Hearing Protein Prestin. International Journal of Molecular Sciences. 2021; 22(15):8318. https://doi.org/10.3390/ijms22158318
Chicago/Turabian StyleAbrusci, Gianfranco, Thomas Tarenzi, Mattia Sturlese, Gabriele Giachin, Roberto Battistutta, and Gianluca Lattanzi. 2021. "Comparative Molecular Dynamics Investigation of the Electromotile Hearing Protein Prestin" International Journal of Molecular Sciences 22, no. 15: 8318. https://doi.org/10.3390/ijms22158318