Quantitative structure-activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design

doi:10.1016/j.corsci.2014.02.023

CORC > 武汉岩土力学研究所 > 中科院武汉岩土力学所 > 岩土力学所知识全产出 > 期刊论文

	Quantitative structure-activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design
	Zhao, Hongxia 1,2; Zhang, Xiuhui 1,2; Ji, Lin 3; Hu, Haixiang 4; Li, Qianshu 5
刊名	CORROSION SCIENCE
	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
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000335274700027
内容类型	期刊论文
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.