Pore Formation Mechanism of A-Beta Peptide on the Fluid Membrane: A Combined Coarse-Grained and All-Atomic Model
Abstract
:1. Introduction
2. Computational Details
2.1. Coarse Grained Simulation
2.2. All-Atom Molecular Dynamics in an Explicit Solvent
3. Results and Discussion
3.1. Spontaneously Aggregation of Aβ Peptides
3.2. Effect of Lipid Membrane
3.3. Water Permeation of the Pore
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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Dai, Y.; Xie, Z.; Liang, L. Pore Formation Mechanism of A-Beta Peptide on the Fluid Membrane: A Combined Coarse-Grained and All-Atomic Model. Molecules 2022, 27, 3924. https://doi.org/10.3390/molecules27123924
Dai Y, Xie Z, Liang L. Pore Formation Mechanism of A-Beta Peptide on the Fluid Membrane: A Combined Coarse-Grained and All-Atomic Model. Molecules. 2022; 27(12):3924. https://doi.org/10.3390/molecules27123924
Chicago/Turabian StyleDai, Yuxi, Zhexing Xie, and Lijun Liang. 2022. "Pore Formation Mechanism of A-Beta Peptide on the Fluid Membrane: A Combined Coarse-Grained and All-Atomic Model" Molecules 27, no. 12: 3924. https://doi.org/10.3390/molecules27123924