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

• Published in: Journal of computer-aided molecular design 2023, Vol.37 (1), p.39-51
• Main Authors: Ma, Huaiqin, Shi, Qingwen, Li, Xuhua, Ren, Junli, Wang, Yuhan, Li, Zhijian, Ning, Lulu
• Format: Article
• Language: English
• Subjects: 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
• ISSN: 0920-654X; 1573-4951
• DOI: 10.1007/s10822-022-00489-8

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 cellulose and collagen. It has been found that the structure of collagen remained intact during adsorption. The results derived from umbrella sampling showed that (110) and ( 1 1 ¯ 0 ) faces exhibited the strongest affinity with collagen (100) face came the second and (010) the last, which could be attributed to the surface roughness and hydrogen-bonding linkers involved water molecules. Cellulose planes with flat surfaces and the capability to form hydrogen-bonding linkers produce stronger affinity with collagen. The occupancy of hydrogen bonds formed between cellulose and collagen was low and not significantly contributive to the binding affinity. These findings provided insights into the interactions between cellulose and collagen at the molecular level, which may guide the design and fabrication of cellulose/collagen composites. Graphical abstract