{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,15]],"date-time":"2026-01-15T02:46:23Z","timestamp":1768445183417,"version":"3.49.0"},"reference-count":71,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2022,12,24]],"date-time":"2022-12-24T00:00:00Z","timestamp":1671840000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Bydgoszcz University of Science and Technology","award":["BN-WTiICh-11\/2022"],"award-info":[{"award-number":["BN-WTiICh-11\/2022"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Chitosan\u2013collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence chitosan\u2019s affinity for collagen. One of the most important ones is the deacetylation degree (DD) in chitosan and the hydroxylation degree (HD) of proline (PRO) moieties in collagen. In this paper, combinations of both factors were analyzed using a very efficient molecular dynamics approach. It was found that DD and HD modifications significantly affect the structural features of the complex related to considered types of interactions, namely hydrogen bonds, hydrophobic, and ionic contacts. In the case of hydrogen bonds both direct and indirect (water bridges) contacts were examined. In case of the most collagen analogues, a very good correlation between binding free energy and DD was observed.<\/jats:p>","DOI":"10.3390\/molecules28010154","type":"journal-article","created":{"date-parts":[[2022,12,27]],"date-time":"2022-12-27T02:53:11Z","timestamp":1672109591000},"page":"154","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Collagen Type II\u2014Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3399-6129","authenticated-orcid":false,"given":"Maciej","family":"Przyby\u0142ek","sequence":"first","affiliation":[{"name":"Department of Physical Chemistry, Pharmacy Faculty, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toru\u0144, Kurpi\u0144skiego 5, 85-950 Bydgoszcz, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Piotr","family":"Be\u0142dowski","sequence":"additional","affiliation":[{"name":"Institute of Mathematics and Physics, Bydgoszcz University of Science and Technology, al. Kaliskiego 7, 85-796 Bydgoszcz, Poland"},{"name":"Helmholtz-Zentrum Hereon, Institute for Metallic Biomaterials, Max-Planck-Stra\u00dfe 1, 21502 Geesthacht, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8594-8292","authenticated-orcid":false,"given":"Florian","family":"Wieland","sequence":"additional","affiliation":[{"name":"Helmholtz-Zentrum Hereon, Institute for Metallic Biomaterials, Max-Planck-Stra\u00dfe 1, 21502 Geesthacht, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6220-2634","authenticated-orcid":false,"given":"Piotr","family":"Cysewski","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry, Pharmacy Faculty, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toru\u0144, Kurpi\u0144skiego 5, 85-950 Bydgoszcz, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1551-2725","authenticated-orcid":false,"given":"Alina","family":"Sionkowska","sequence":"additional","affiliation":[{"name":"Department of Biomaterials and Cosmetics Chemistry, Faculty of Chemistry, Nicolaus Copernicus University in Toru\u0144, Gagarin 7, 87-100 Toru\u0144, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,12,24]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1146\/annurev-matsci-062910-100431","article-title":"Nanomechanics of the cartilage extracellular matrix","volume":"41","author":"Han","year":"2011","journal-title":"Annu. 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