Interfacial Interaction between Suolunite Crystal and Silica Binding Peptide for Novel Bioinspired Cement.,ACS Combinatorial Science

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Interfacial Interaction between Suolunite Crystal and Silica Binding Peptide for Novel Bioinspired Cement.
ACS Combinatorial Science Pub Date : 2019-11-19 , DOI: 10.1021/acscombsci.9b00131
Wai-Yim Ching ₁ , Lokendra Poudel ₁ , Saro San ₁ , Khagendra Baral ₁

Affiliation

Cement and concrete have been important construction materials throughout human history. There is an urgent need to explore novel and untraditional cementitious materials to enhance the durability of building materials and structures in response to increased infrastructure demand worldwide. We report an exploratory study on a biocomposite cement based on a large-scale computational study using density functional theory. An explicitly solvated mixture of a mineral calcium silicate hydrate (C-S-H) crystal suolunite (Ca2Si2O5(OH)2·H2O) and a silicon binding peptide with amino acid sequence PRO-PRO-PRO-TRP-LEU-PRO-TYR-MET-PRO-PRO-TRP-SER is constructed using ab initio molecular dynamics (AIMD). Detailed analysis on the interface structure, interatomic bonding, mechanical properties, and solvent effect of this model reveals a complex interplay of different types of covalent and ionic bonding, including ubiquitous hydrogen bonding which plays a crucial role in their properties. The use of the total bond order density (TBOD), a single quantum mechanical metric, for assessing the interfacial cohesion for this composite biocement is proposed. We find that the solvated model has a slightly larger TBOD than the dried one. These results could lead to a systematic search and rational design for different types of bioinspired and hybrid functional materials with other inorganic minerals and organic peptides.

中文翻译：

Suolunite晶体和新型生物启发水泥的硅胶结合肽之间的界面相互作用。

在整个人类历史中，水泥和混凝土一直是重要的建筑材料。迫切需要探索新颖和非传统的胶结材料，以提高建筑材料和结构的耐用性，以应对全球基础设施需求的增长。我们基于使用密度泛函理论的大规模计算研究报告了一种生物复合水泥的探索性研究。矿物硅酸钙水合物（CSH）晶体亚铝酸盐（Ca2Si2O5（OH）2·H2O）和氨基酸序列为PRO-PRO-PRO-TRP-LEU-PRO-TYR-MET-PRO的硅结合肽的明确溶剂化混合物-PRO-TRP-SER是使用从头算分子动力学（AIMD）构建的。详细分析界面结构，原子间键合，力学性能，该模型的溶剂作用揭示了不同类型的共价键和离子键之间的复杂相互作用，其中包括普遍存在的氢键，而氢键对它们的性能起着至关重要的作用。提出了使用总键序密度（TBOD）（一种单量子力学度量）来评估这种复合生物水泥的界面内聚力。我们发现，溶剂化模型的TBOD值比干燥模型的TBOD略大。这些结果可能导致系统搜索和合理设计不同类型的具有其他无机矿物质和有机肽的生物启发和混合功能材料。提出了用于评估该复合生物水泥的界面内聚力的方法。我们发现，溶剂化模型的TBOD值比干燥模型的TBOD略大。这些结果可能导致系统搜索和合理设计不同类型的具有其他无机矿物质和有机肽的生物启发和混合功能材料。提出了用于评估该复合生物水泥的界面内聚力的方法。我们发现，溶剂化模型的TBOD值比干燥模型的TBOD略大。这些结果可能导致系统搜索和合理设计不同类型的具有其他无机矿物质和有机肽的生物启发和混合功能材料。

更新日期：2019-11-20

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