Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella sampling

Cellulose/collagen composites have been widely used in biomedicine and tissue engineering. Interfacial interactions are crucial in determining the final properties of cellulose/collagen composite. Molecular dynamics simulations were carried out to gain insights into the interactions between cellulos...

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Veröffentlicht in:	Journal of computer-aided molecular design 2023, Vol.37 (1), p.39-51
Hauptverfasser:	Ma, Huaiqin, Shi, Qingwen, Li, Xuhua, Ren, Junli, Wang, Yuhan, Li, Zhijian, Ning, Lulu
Format:	Artikel
Sprache:	eng
Schlagworte:	Affinity Animal Anatomy Bonding strength Cellulose Cellulose - chemistry Chemistry Chemistry and Materials Science Collagen Composite materials Computer Applications in Chemistry Fabrication Flat surfaces Histology Hydrogen Hydrogen Bonding Hydrogen bonds Molecular dynamics Molecular Dynamics Simulation Morphology Physical Chemistry Sampling Surface roughness Thermodynamics Tissue engineering
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