Molecular dynamics simulation of protein effects on interfacial energy between HA surfaces and solutions
Molecular dynamics simulation of protein effects on interfacial energy between HA surfaces and solutions
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DOI：
10.1016/j.matlet.2014.02.089
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发表时间：
2014-05
影响因子：
3
通讯作者：
Kefeng Wang;Y. Leng;Xiong Lu;Fuzeng Ren
中科院分区：
文献类型：
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作者：
Kefeng Wang;Y. Leng;Xiong Lu;Fuzeng Ren
蛋白质在生理环境中磷灰石形成中发挥重要作用。蛋白质的作用部分是由于改变磷灰石界面能，进而促进或抑制生理环境中磷灰石的沉淀。通过分子动力学模拟计算了含有蛋白质、钙离子和磷酸根离子的水溶液中羟基磷灰石（HA）晶面的界面能。酸性人血清白蛋白和碱性溶菌酶均降低HA(001)和HA(100)的界面能，为蛋白质效应的比较研究提供参考界面能。这些模拟提供了信息，以更好地理解蛋白质对原子水平生物矿化过程的影响。
Proteins play an important role in apatite formation in physiological environments. The effects of proteins partially result from changing apatite interfacial energy, and in turn, promoting or inhibiting apatite precipitation in physiological environment. The interfacial energies of hydroxyapatite (HA) crystallographic planes in aqueous solutions containing proteins and calcium and phosphate ions were calculated by molecular dynamics simulations. It provided reference interfacial energies for comparative study of protein effects that both acidic Human serum albumin and basic Lysozyme reduces the interfacial energy of HA (001) and HA (100). The simulations provide information to achieve better understanding of protein effects on the biomineralization process at atomic level.