Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface

Context The inhibitory effect of asparagine (Asn) and its derivatives on iron (Fe) corrosion was studied by performing density functional theory (DFT) calculations. In this paper, the global and local reactivity descriptors of Asn in the protonated and neutral forms were evaluated. Also, the changes...

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Veröffentlicht in:	Journal of molecular modeling 2023-05, Vol.29 (5), p.162-162, Article 162
Hauptverfasser:	Hussein, Alaa Mohammed, Abbas, Zainab S., Kadhim, Mustafa M., Rheima, Ahmed Mahdi, Barzan, Maysm, Al-attia, Laith Haitham, Elameer, Amer S., Hachim, Safa K., Hadi, Mohammed Abdul
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Amino Acids Asparagine - chemistry Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Corrosion Corrosion effects Corrosion inhibitors Density functional theory Dipeptides - chemistry Iron Molecular Medicine Molecular structure Original Paper Peptides Substrates Surface chemistry Surface stability Theoretical and Computational Chemistry
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