Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts
Abstract
:1. Introduction
2. Results and Discussion
2.1. Measures of CG Simulations
2.1.1. Matching AA and CG Bonded Distributions
2.1.2. Global Properties
2.2. Comparison between AA and CG Simulations
2.2.1. Bonded Parameters
2.2.2. Global Properties
2.3. Condensation of the Gel
2.3.1. HA Gel Formation
2.3.2. Swelling of the HA Gel in the Presence of Monovalent Salt and Divalent Salt
3. Conclusions
4. Materials and Methods
4.1. Model
4.2. CG Mapping
4.3. Non-Bonded Interactions
4.4. Bonded Interactions
4.5. AA Simulations
4.6. CG Simulations
Author Contributions
Funding
Conflicts of Interest
References
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Bonding | Structure | No. | Bead Name | Bead Type |
---|---|---|---|---|
GlcA1-3GlcNAc | 1 | B1 | Qa | |
2 | B2 | P2 | ||
3 | B3 | P4 | ||
4 | B4 | P2 | ||
5 | B5 | P2 | ||
6 | B6 | P1 |
Bonding | Structure | No. | Bead Name | Bead Type |
---|---|---|---|---|
GlcNAc1-4GlcA | 1 | B1 | P1 | |
2 | B2 | P2 | ||
3 | B3 | P2 | ||
4 | B4 | Qa | ||
5 | B5 | P2 | ||
6 | B6 | P4 |
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Kumar, R.; Lee, Y.K.; Jho, Y.S. Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts. Int. J. Mol. Sci. 2020, 21, 4602. https://doi.org/10.3390/ijms21134602
Kumar R, Lee YK, Jho YS. Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts. International Journal of Molecular Sciences. 2020; 21(13):4602. https://doi.org/10.3390/ijms21134602
Chicago/Turabian StyleKumar, Raj, Young Kyu Lee, and Yong Seok Jho. 2020. "Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts" International Journal of Molecular Sciences 21, no. 13: 4602. https://doi.org/10.3390/ijms21134602