The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study
Abstract
:1. Introduction
2. Materials and Methods
2.1. The Selectivity Filter of the KcsA Potassium Channel
2.2. Modeling the Selectivity Filter
2.3. Motion of K+ and H2O through the SF
2.4. Lateral Membrane Effects
3. Results
3.1. Optimized Conduction Rates at Standard Configuration
3.2. Coordination Mobility
4. Discussion
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
Appendix A. Forces between Particles
Examples of Forces between the Particles
Appendix B
[cm−1] | [Hz] | Oszillations-Period [fs] | Bending Constant [N/rad] | Energies for | |
---|---|---|---|---|---|
[J] | [meV] | ||||
300 | 9 × 1012 | 111.1 | 1.0443 × 10−8 | 4.2450 × 10−21 | 26.50 |
400 | 1.2 × 1013 | 83.3 | 1.8565 × 10−8 | 7.5467 × 10−21 | 47.11 |
500 | 1.5 × 1013 | 66.7 | 2.9007 × 10−8 | 1.1791 × 10−20 | 73.60 |
600 | 1.8 × 1013 | 55.6 | 4.1771 × 10−8 | 1.6980 × 10−20 | 105.99 |
700 | 2.1 × 1013 | 47.6 | 5.6855 × 10−8 | 2.3112 × 10−20 | 144.27 |
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Summhammer, J.; Sulyok, G.; Bernroider, G.; Cocchi, M. The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study. Membranes 2022, 12, 1183. https://doi.org/10.3390/membranes12121183
Summhammer J, Sulyok G, Bernroider G, Cocchi M. The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study. Membranes. 2022; 12(12):1183. https://doi.org/10.3390/membranes12121183
Chicago/Turabian StyleSummhammer, Johann, Georg Sulyok, Gustav Bernroider, and Massimo Cocchi. 2022. "The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study" Membranes 12, no. 12: 1183. https://doi.org/10.3390/membranes12121183