Interaction of KRSR Peptide with Titanium Dioxide Anatase (100) Surface: A Molecular Dynamics Simulation Study
Abstract
:1. Introduction
2. Results and Discussion
2.1. MD Simulation
2.2. Determination of Adhered Peptide Conformations by Replica Exchange Molecular Dynamic Simulation (REMD)
2.3. Binding Free Energy Calculation by Potential of Mean Force (PMF) Calculation
2.4. Discussion
3. Materials and Methods
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Tarjányi, T.; Bogár, F.; Minarovits, J.; Gajdács, M.; Tóth, Z. Interaction of KRSR Peptide with Titanium Dioxide Anatase (100) Surface: A Molecular Dynamics Simulation Study. Int. J. Mol. Sci. 2021, 22, 13251. https://doi.org/10.3390/ijms222413251
Tarjányi T, Bogár F, Minarovits J, Gajdács M, Tóth Z. Interaction of KRSR Peptide with Titanium Dioxide Anatase (100) Surface: A Molecular Dynamics Simulation Study. International Journal of Molecular Sciences. 2021; 22(24):13251. https://doi.org/10.3390/ijms222413251
Chicago/Turabian StyleTarjányi, Tamás, Ferenc Bogár, Janos Minarovits, Márió Gajdács, and Zsolt Tóth. 2021. "Interaction of KRSR Peptide with Titanium Dioxide Anatase (100) Surface: A Molecular Dynamics Simulation Study" International Journal of Molecular Sciences 22, no. 24: 13251. https://doi.org/10.3390/ijms222413251