An In Silico study of TiO2 nanoparticles interaction with twenty standard amino acids in aqueous solution

被引:43
作者
Liu, Shengtang [1 ,2 ]
Meng, Xuan-Yu [1 ,2 ]
Perez-Aguilar, Jose Manuel [3 ]
Zhou, Ruhong [1 ,2 ,3 ,4 ]
机构
[1] Soochow Univ, Jiangsu Higher Educ Inst, Sch Radiol & Interdisciplinary Sci RAD X, Suzhou 215123, Peoples R China
[2] Soochow Univ, Jiangsu Higher Educ Inst, Collaborat Innovat Ctr Radiat Med, Suzhou 215123, Peoples R China
[3] IBM Corp, Thomas J Watson Res Ctr, Computat Biol Ctr, Yorktown Hts, NY 10598 USA
[4] Columbia Univ, Dept Chem, New York, NY 10027 USA
来源
SCIENTIFIC REPORTS | 2016年 / 6卷
基金
中国国家自然科学基金;
关键词
TITANIUM-DIOXIDE NANOPARTICLES; MOLECULAR-DYNAMICS; WATER; ADSORPTION; MECHANISM; BINDING; CARBON; IMPLEMENTATION; CYTOTOXICITY; SIMULATION;
D O I
10.1038/srep37761
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Titanium dioxide (TiO2) is probably one of the most widely used nanomaterials, and its extensive exposure may result in potentially adverse biological effects. Yet, the underlying mechanisms of interaction involving TiO2 NPs and macromolecules, e.g., proteins, are still not well understood. Here, we perform all-atom molecular dynamics simulations to investigate the interactions between TiO2 NPs and the twenty standard amino acids in aqueous solution exploiting a newly developed TiO2 force field. We found that charged amino acids play a dominant role during the process of binding to the TiO2 surface, with both basic and acidic residues overwhelmingly preferred over the non-charged counterparts. By calculating the Potential Mean Force, we showed that Arg is prone to direct binding onto the NP surface, while Lys needs to overcome a similar to 2 kT free energy barrier. On the other hand, acidic residues tend to form "water bridges" between their sidechains and TiO2 surface, thus displaying an indirect binding. Moreover, the overall preferred positions and configurations of different residues are highly dependent on properties of the first and second solvation water. These molecular insights learned from this work might help with a better understanding of the interactions between biomolecules and nanomaterials.
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页数:10
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