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Repisalud author Frau, Juan author Glossman-Mitnik, Daniel 2024-07-11T09:07:42Z 2024-07-11T09:07:42Z 2017-03-16 Frau J, Glossman-Mitnik D. Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functional. Front Chem. 2017 Mar 16;5:16. 10.3389/fchem.2017.00016 2296-2646 Frontiers in Chemistry http://hdl.handle.net/20.500.13003/9902 28361050 2-s2.0-85017355571 http://hdl.handle.net/20.500.12105/20417 396350800001 Amino acids and peptides have the potential to perform as corrosion inhibitors. The chemical reactivity descriptors that arise from Conceptual DFT for the twenty natural amino acids have been calculated by using the latest Minnesota family of density functionals. In order to verify the validity of the calculation of the descriptors directly from the HOMO and LUMO, a comparison has been performed with those obtained through Delta SCF results. Moreover, the active sites for nucleophilic and electrophilic attacks have been identified through Fukui function indices, the dual descriptor Delta f(r) and the electrophilic and nucleophilic Parr functions. The results could be of interest as a starting point for the study of large peptides where the calculation of the radical cation and anion of each system may be computationally harder and costly. eng Computational chemistry Conceptual DFT Minnesota density functionals Amino acids Corrosion inhibition Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functional research article