Quantitative structure-activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design
文献类型：期刊论文
| 作者 | Zhao, Hongxia1,2; Zhang, Xiuhui1,2; Ji, Lin3; Hu, Haixiang4; Li, Qianshu5 |
| 刊名 | CORROSION SCIENCE
 |
| 出版日期 | 2014 |
| 卷号 | 83页码:261-271 |
| 关键词 | Acid solution Iron Modelling studies Acid inhibition |
| ISSN号 | 0010-938X |
| DOI | 10.1016/j.corsci.2014.02.023 |
| 英文摘要 | The inhibition performance of nineteen amino acids was studied by theoretical methods. The affection of acidic solution and protonation of inhibitor were considered in molecular dynamics simulation and the results indicated that the protonated amino-group was not adsorbed on Fe (1 1 0) surface. Additionally, a nonlinear quantitative structure-activity relationship (QSAR) model was built by the support vector machine. The correlation coefficient was 0.97 and the root mean square error, the differences between predicted and experimental inhibition efficiencies (%), was 1.48. Furthermore, five new amino acids were theoretically designed and their inhibition efficiencies were predicted by the built QSAR model. (C) 2014 Elsevier Ltd. All rights reserved. |
| WOS研究方向 | Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000335274700027 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/3601]  |
| 专题 | 岩土力学所知识全产出_期刊论文 国家重点实验室知识产出_期刊论文 |
| 作者单位 | 1.Beijing Inst Technol, Sch Chem, Beijing Key Lab Photoelect Electrophoton Convers ; 2.Beijing Inst Technol, State Key Lab Explos Sci & Technol ; 3.Capital Normal Univ, Dept Chem ; 4.Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn ; 5.S China Normal Univ, Ctr Computat Quantum Chem, MOE Key Lab Theoret Chem Environm |
| 推荐引用方式 GB/T 7714 | Zhao, Hongxia,Zhang, Xiuhui,Ji, Lin,et al. Quantitative structure-activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design[J]. CORROSION SCIENCE,2014,83:261-271. |
| APA | Zhao, Hongxia,Zhang, Xiuhui,Ji, Lin,Hu, Haixiang,&Li, Qianshu.(2014).Quantitative structure-activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design.CORROSION SCIENCE,83,261-271. |
| MLA | Zhao, Hongxia,et al."Quantitative structure-activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design".CORROSION SCIENCE 83(2014):261-271. |
入库方式： OAI收割
来源：武汉岩土力学研究所
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