Computational studies on the interactions of nanomaterials with proteins and their impacts

doi:10.1088/1674-1056/24/12/120504

中国物理B ›› 2015, Vol. 24 ›› Issue (12): 120504-120504.doi: 10.1088/1674-1056/24/12/120504

所属专题： TOPICAL REVIEW — 8th IUPAP International Conference on Biological Physics

• TOPICAL REVIEW—8th IUPAP International Conference on Biological Physics • 上一篇下一篇

Computational studies on the interactions of nanomaterials with proteins and their impacts

安德义^{a b}, 苏计国^b, 李春华^c, 李敬源^a

a CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Science (CAS), Beijing 100049, China;
b College of Science, Yanshan University, Qinhuangdao 066004, China;
c College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China

收稿日期:2015-05-01 修回日期:2015-07-08 出版日期:2015-12-05 发布日期:2015-12-05
通讯作者: Li Chun-Hua, Li Jing-Yuan E-mail:chunhuali@bjut.edu.cn;lijingyuan@ihep.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21273240, 11204267, and 11474013).

Computational studies on the interactions of nanomaterials with proteins and their impacts

An De-Yi (安德义)^{a b}, Su Ji-Guo (苏计国)^b, Li Chun-Hua (李春华)^c, Li Jing-Yuan (李敬源)^a

a CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Science (CAS), Beijing 100049, China;
b College of Science, Yanshan University, Qinhuangdao 066004, China;
c College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China

Received:2015-05-01 Revised:2015-07-08 Online:2015-12-05 Published:2015-12-05
Contact: Li Chun-Hua, Li Jing-Yuan E-mail:chunhuali@bjut.edu.cn;lijingyuan@ihep.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21273240, 11204267, and 11474013).

摘要/Abstract

摘要：

The intensive concern over the biosafety of nanomaterials demands the systematic study of the mechanisms underlying their biological effects. Many of the effects of nanomaterials can be attributed to their interactions with proteins and their impacts on protein function. On the other hand, nanomaterials show potential for a variety of biomedical applications, many of which also involve direct interactions with proteins. In this paper, we review some recent computational studies on this subject, especially those investigating the interactions of carbon and gold nanomaterials. Beside hydrophobic and π-stacking interactions, the mode of interaction of carbon nanomaterials can also be regulated by their functional groups. The coatings of gold nanomaterials similarly adjust their mode of interaction, in addition to coordination interactions with the sulfur groups of cysteine residues and the imidazole groups of histidine residues. Nanomaterials can interact with multiple proteins and their impacts on protein activity are attributed to a wide spectrum of mechanisms. These findings on the mechanisms of nanomaterial-protein interactions can further guide the design and development of nanomaterials to realize their application in disease diagnosis and treatment.

关键词: molecular dynamics simulation, biological effect, nanomaterial, protein

Abstract:

Key words: molecular dynamics simulation, biological effect, nanomaterial, protein

中图分类号: (Interface and surface thermodynamics)

05.70.Np

81.07.Nb (Molecular nanostructures) 83.10.Rs (Computer simulation of molecular and particle dynamics) 87.15.ap (Molecular dynamics simulation)

安德义, 苏计国, 李春华, 李敬源. Computational studies on the interactions of nanomaterials with proteins and their impacts[J]. 中国物理B, 2015, 24(12): 120504-120504.

An De-Yi (安德义), Su Ji-Guo (苏计国), Li Chun-Hua (李春华), Li Jing-Yuan (李敬源). Computational studies on the interactions of nanomaterials with proteins and their impacts[J]. Chin. Phys. B, 2015, 24(12): 120504-120504.

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Computational studies on the interactions of nanomaterials with proteins and their impacts

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