Water Transport and Ion Diffusion Investigation of an Amphotericin B-Based Channel Applied to Forward Osmosis: A Simulation Study
Abstract
:1. Introduction
2. Simulation Method
2.1. Molecular Model of an Amphotericin B-Ergosterol Channel
2.2. Molecular Model of Forward Osmosis Simulation
2.3. Physical Property Analysis
2.3.1. Hydrated Structure of Ions
2.3.2. Prediction of Water Permeability
2.3.3. Ion Leakage Capability
3. Results and Discussion
3.1. Water Permeability
3.1.1. Common AmBEr Channel (d = 12 Å)
3.1.2. Modified C3deOAmBEr Channel (d = 12 Å)
3.1.3. Modified C3deOAmBEr Channel (d = 18 Å)
3.1.4. Overall Comparison of Water Permeability
3.2. Ion Transport Behaviors
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Pure-Water Receptacle No. of Water Molecule | Salt-Water Receptacle No. of Water Molecule | Ion Atoms Na+/Cl− | |
---|---|---|---|
AmBEr (d = 12 Å) | 1615 | 1470 | 50/50 |
C3deOAmBEr (d = 12 Å) | 1615 | 1470 | 50/50 |
C3deOAmBEr (d = 18 Å) | 2400 | 2200 | 75/75 |
AmBEr (d = 12 Å) | C3deOAmBEr (d = 12 Å) | C3deOAmBEr (d = 18 Å) | |
---|---|---|---|
0–2000 ps | |||
0–5000 ps | |||
0–10,000 ps |
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Wu, H.-C.; Yoshioka, T.; Nakagawa, K.; Shintani, T.; Matsuyama, H. Water Transport and Ion Diffusion Investigation of an Amphotericin B-Based Channel Applied to Forward Osmosis: A Simulation Study. Membranes 2021, 11, 646. https://doi.org/10.3390/membranes11090646
Wu H-C, Yoshioka T, Nakagawa K, Shintani T, Matsuyama H. Water Transport and Ion Diffusion Investigation of an Amphotericin B-Based Channel Applied to Forward Osmosis: A Simulation Study. Membranes. 2021; 11(9):646. https://doi.org/10.3390/membranes11090646
Chicago/Turabian StyleWu, Hao-Chen, Tomohisa Yoshioka, Keizo Nakagawa, Takuji Shintani, and Hideto Matsuyama. 2021. "Water Transport and Ion Diffusion Investigation of an Amphotericin B-Based Channel Applied to Forward Osmosis: A Simulation Study" Membranes 11, no. 9: 646. https://doi.org/10.3390/membranes11090646
APA StyleWu, H. -C., Yoshioka, T., Nakagawa, K., Shintani, T., & Matsuyama, H. (2021). Water Transport and Ion Diffusion Investigation of an Amphotericin B-Based Channel Applied to Forward Osmosis: A Simulation Study. Membranes, 11(9), 646. https://doi.org/10.3390/membranes11090646