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The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules

Roggatz, Christina C.; Lorch, Mark; Benoit, David M.

Authors

Christina C. Roggatz

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Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry

Abstract

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.

Journal Article Type Article
Publication Date May 8, 2018
Journal Journal of Chemical Theory and Computation
Print ISSN 1549-9618
Electronic ISSN 1549-9626
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 14
Issue 5
Pages 2684-2695
Institution Citation Roggatz, C. C., Lorch, M., & Benoit, D. M. (2018). The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules. Journal of chemical theory and computation : JCTC, 14(5), 2684-2695. https://doi.org/10.1021/acs.jctc.7b01020
DOI https://doi.org/10.1021/acs.jctc.7b01020
Keywords Physical and Theoretical Chemistry; Computer Science Applications
Publisher URL https://pubs.acs.org/doi/10.1021/acs.jctc.7b01020
Copyright Statement © American Chemical Society