Abstract

Contribution of Molecular Dynamics in pNMR for the Structural Determination of AnV and AnVI Complexes in Solution

Abstract

The combination of paramagnetic nuclear magnetic resonance (pNMR) spectroscopy and molecular dynamics (MD) simulations provides a powerful tool for the structural determination of paramagnetic complexes in solution. In this work, we used this approach to investigate the structures of AnV and AnVI complexes with a variety of ligands. The MD simulations were used to generate a pool of structures that were consistent with the experimental pNMR data. These structures were then used to calculate the pNMR spectra, which were compared to the experimental spectra to assess the accuracy of the structures. The results of this study show that the combination of pNMR spectroscopy and MD simulations can provide accurate structural information for paramagnetic complexes in solution.