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Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine ( ILE ) N , 1 ≤ N ≤ 6 , in water solution
Author(s) -
Mendanha Karinna,
Prado Richard Costa,
Oliveira Leonardo Bruno Assis,
Colherinhas Guilherme
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26460
Subject(s) - chemistry , molecular dynamics , solvent , solvent effects , nuclear magnetic resonance spectroscopy , isoleucine , computational chemistry , aqueous solution , stereochemistry , amino acid , organic chemistry , biochemistry , leucine
Abstract In this article, we investigate the effects of the isoleucine (ILE) N amino acid chain growth, N = 1.0.6, the ILE conformational effect as well as the solvent presence on the electrical and magnetic spectroscopic properties when these compounds are in aqueous solution. Computational molecular dynamics simulations were performed to include the solvent medium and generate uncorrelated configurations involving solute‐solvent structures. The charge point model for solvent was used to obtain the results for quantum mechanical calculation, in special DFT calculations, for (ILE) N structures. Our results for the magnetic shielding constant obtained via GIAO‐DFT‐NMR calculations show that there is evidence of a magnetic behavior that characterizes the number of peptide bonds and, therefore, how the N isoleucine polypeptide chain is composed. TD‐DFT results also show an absorption band shift to larger wavelengths indicating a dependence on N growth.