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

Hongxia Zhao, Xiuhui Zhang*, Lin Ji, Haixiang Hu, Qianshu Li

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

149 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)261-271
Number of pages11
JournalCorrosion Science
Volume83
DOIs
Publication statusPublished - Jun 2014

Keywords

  • A. Acid solution
  • A. Iron
  • B. Modelling studies
  • C. Acid inhibition

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