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

IF 3 3区生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Computer-Aided Molecular Design Pub Date : 2022-11-25 DOI:10.1007/s10822-022-00489-8

Huaiqin Ma, Qingwen Shi, Xuhua Li, Junli Ren, Yuhan Wang, Zhijian Li, Lulu Ning

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引用次数: 1

Abstract

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 (\(1\bar{1}0\)) 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

Abstract Image

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通过分子动力学模拟和伞式采样研究胶原蛋白和纤维素之间的界面相互作用的分子和热力学见解

纤维素/胶原复合材料在生物医学和组织工程中有着广泛的应用。界面相互作用是决定纤维素/胶原复合材料最终性能的关键。分子动力学模拟是为了深入了解纤维素和胶原蛋白之间的相互作用。研究发现，胶原蛋白的结构在吸附过程中保持完整。伞形采样结果表明，(110)和(\(1\bar{1}0\))面与胶原蛋白的亲和力最强，(100)面次之，(010)面最后，这可能是由于表面粗糙度和氢键连接剂涉及水分子所致。具有平坦表面和形成氢键连接的能力的纤维素平面与胶原蛋白产生更强的亲和力。纤维素和胶原之间形成的氢键占用率很低，对结合亲和力没有显著贡献。这些发现在分子水平上对纤维素和胶原蛋白之间的相互作用提供了深入的了解，这可能指导纤维素/胶原复合材料的设计和制造。图形摘要

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来源期刊

Journal of Computer-Aided Molecular Design 生物-计算机：跨学科应用

CiteScore

8.00

自引率

8.60%

发文量

审稿时长

3 months

期刊介绍： The Journal of Computer-Aided Molecular Design provides a form for disseminating information on both the theory and the application of computer-based methods in the analysis and design of molecules. The scope of the journal encompasses papers which report new and original research and applications in the following areas: - theoretical chemistry; - computational chemistry; - computer and molecular graphics; - molecular modeling; - protein engineering; - drug design; - expert systems; - general structure-property relationships; - molecular dynamics; - chemical database development and usage.