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

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...

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Bibliographic Details
Published inJournal 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
LanguageEnglish
Published United States American Chemical Society 08.05.2018
Subjects
Amino acids
Aqueous solutions
Magnetic shielding
Protonation
Reliability analysis
Solvation
Solvents
Water chemistry
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Summary: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 molecules occur almost exclusively in aqueous solution and are subject to protonation with pH. We identify significant shortcomings of current implicit solvent models and present a hybrid solvation approach that improves agreement with experimental data by taking into account the presence of direct interactions between amino acid protonation state and water molecules.
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ISSN:1549-9618
1549-9626
1549-9626
DOI:10.1021/acs.jctc.7b01020