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

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… (More)
DOI: 10.1021/acs.jctc.7b01020

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