Influence of Solvent Representation on Nuclear Shielding Calculations of Protonation States of Small Biological Molecules

• Published in: Journal of chemical theory and computation Vol. 14; no. 5; pp. 2684 - 2695
• Main Authors: Roggatz, Christina C, Lorch, Mark, Benoit, David M
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 08.05.2018
• Subjects: Amino acids; Aqueous solutions; Magnetic shielding; Protonation; Reliability analysis; Solvation; Solvents; Water chemistry
• ISSN: 1549-9618; 1549-9626; 1549-9626
• DOI: 10.1021/acs.jctc.7b01020

In this study, we assess the influence of solvation on the accuracy and reliability of isotropic nuclear magnetic shielding calculations for amino acids in comparison to experimental data. We focus particularly on the performance of solvation methods for different protonation states, as biological m...