Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts
Hyaluronic acid (HA) has a wide range of biomedical applications including the formation of hydrogels, microspheres, sponges, and films. The modeling of HA to understand its behavior and interaction with other biomolecules at the atomic level is of considerable interest. The atomistic representation...
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doaj-3f7ea03b8b9b4a3ab07ae754a19542232020-11-25T03:55:07ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672020-06-01214602460210.3390/ijms21134602Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent SaltsRaj Kumar0YoungKyu Lee1YongSeok Jho2Department of Physics and Research Institute of Natural Science, Gyeongsang National University (GNU), 501 Jinju-daero, Jinju 52828, KoreaDepartment of Physics and Research Institute of Natural Science, Gyeongsang National University (GNU), 501 Jinju-daero, Jinju 52828, KoreaDepartment of Physics and Research Institute of Natural Science, Gyeongsang National University (GNU), 501 Jinju-daero, Jinju 52828, KoreaHyaluronic acid (HA) has a wide range of biomedical applications including the formation of hydrogels, microspheres, sponges, and films. The modeling of HA to understand its behavior and interaction with other biomolecules at the atomic level is of considerable interest. The atomistic representation of long HA polymers for the study of the macroscopic structural formation and its interactions with other polyelectrolytes is computationally demanding. To overcome this limitation, we developed a coarse grained (CG) model for HA adapting the Martini scheme. A very good agreement was observed between the CG model and all-atom simulations for both local (bonded interactions) and global properties (end-to-end distance, a radius of gyration, RMSD). Our CG model successfully demonstrated the formation of HA gel and its structural changes at high salt concentrations. We found that the main role of CaCl<sub>2</sub> is screening the electrostatic repulsion between chains. HA gel did not collapse even at high CaCl<sub>2</sub> concentrations, and the osmotic pressure decreased, which agrees well with the experimental results. This is a distinct property of HA from other proteins or polynucleic acids which ensures the validity of our CG model. Our HA CG model is compatible with other CG biomolecular models developed under the Martini scheme, which allows for large-scale simulations of various HA-based complex systems.https://www.mdpi.com/1422-0067/21/13/4602hyaluronic acidgel formationcoarse-grained simulationMartini |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Raj Kumar YoungKyu Lee YongSeok Jho |
spellingShingle |
Raj Kumar YoungKyu Lee YongSeok Jho 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 hyaluronic acid gel formation coarse-grained simulation Martini |
author_facet |
Raj Kumar YoungKyu Lee YongSeok Jho |
author_sort |
Raj Kumar |
title |
Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts |
title_short |
Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts |
title_full |
Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts |
title_fullStr |
Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts |
title_full_unstemmed |
Martini Coarse-Grained Model of Hyaluronic Acid for the Structural Change of Its Gel in the Presence of Monovalent and Divalent Salts |
title_sort |
martini coarse-grained model of hyaluronic acid for the structural change of its gel in the presence of monovalent and divalent salts |
publisher |
MDPI AG |
series |
International Journal of Molecular Sciences |
issn |
1661-6596 1422-0067 |
publishDate |
2020-06-01 |
description |
Hyaluronic acid (HA) has a wide range of biomedical applications including the formation of hydrogels, microspheres, sponges, and films. The modeling of HA to understand its behavior and interaction with other biomolecules at the atomic level is of considerable interest. The atomistic representation of long HA polymers for the study of the macroscopic structural formation and its interactions with other polyelectrolytes is computationally demanding. To overcome this limitation, we developed a coarse grained (CG) model for HA adapting the Martini scheme. A very good agreement was observed between the CG model and all-atom simulations for both local (bonded interactions) and global properties (end-to-end distance, a radius of gyration, RMSD). Our CG model successfully demonstrated the formation of HA gel and its structural changes at high salt concentrations. We found that the main role of CaCl<sub>2</sub> is screening the electrostatic repulsion between chains. HA gel did not collapse even at high CaCl<sub>2</sub> concentrations, and the osmotic pressure decreased, which agrees well with the experimental results. This is a distinct property of HA from other proteins or polynucleic acids which ensures the validity of our CG model. Our HA CG model is compatible with other CG biomolecular models developed under the Martini scheme, which allows for large-scale simulations of various HA-based complex systems. |
topic |
hyaluronic acid gel formation coarse-grained simulation Martini |
url |
https://www.mdpi.com/1422-0067/21/13/4602 |
work_keys_str_mv |
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