Updating atomic charge parameters of aliphatic amino acids: a quest to improve the performance of molecular modeling via sequential molecular dynamics and DFT-GIAO-NMR calculations

In this work, we observe the behavior of the dipole moment, atomic charges, solute-solvent interactions and NMR spectroscopy of aliphatic amino acids in a water solution via the computational simulations of classical molecular dynamics and DFT quantum calculations. Our results indicate that the conv...

Full description

Saved in:
Bibliographic Details
Published inPhysical chemistry chemical physics : PCCP Vol. 23; no. 14; pp. 8413 - 8425
Main Author Colherinhas, Guilherme
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 14.04.2021
Subjects
Aliphatic compounds
Amino acids
Dipole moments
Dynamic structural analysis
Hydrogen bonds
Iterative methods
Magnetic shielding
Molecular dynamics
NMR spectroscopy
Parameters
Solvation
Solvents
Online AccessGet full text

Cover

More Information
Summary:In this work, we observe the behavior of the dipole moment, atomic charges, solute-solvent interactions and NMR spectroscopy of aliphatic amino acids in a water solution via the computational simulations of classical molecular dynamics and DFT quantum calculations. Our results indicate that the convergence of the atomic charge of the solute, from an iterative process, together with the dipole moment of the amino acid, alters the lifetime of hydrogen bonds present in the first solvation shell, resulting in the modification of its structure and dynamics. Using GIAO-DFT-NMR calculations, we assessed the impact of these structural solute-solvent modifications on the magnetic shielding constants of the solute carbon atoms. In this sense, we evaluate the importance of an update in parameters that describe atomic charges present in the CHARMM36 force field.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp00183c