In a recent publication in Physical Chemistry Chemical Physics, a team led by RESOLV PIs D. Marx and S. M. Kast showed that accurate predictions of chemical shifts of species in aqueous solution are possible by combining ab initio molecular dynamics simulations for ensembles of locally solvated target and reference compound (DSS) with quantum-mechanical solvation models. The results demonstrate the current state of the art in modelling NMR-spectroscopic features in aqueous solution without any empirical model adjustment.
Raw data are available under a RESOLV-specific DOI: https://doi.org/10.17877/RESOLV-2024-lrgkievk.
Stefan Maste, Bikramjit Sharma, Tim Pongratz, Bastian Grabe, Wolf Hiller, Markus Beck Erlach, Werner Kremer, Hans Robert Kalbitzer, Dominik Marx* and Stefan M. Kast*, The accuracy limit of chemical shift predictions for species in aqueous solution, Phys. Chem. Chem. Phys., 2024, 26, 6386–6395 DOI:10.1039/d3cp05471c