Combining a polarizable force field and experimental data to improve the prediction of NMR spin relaxation parameters
Résumé
Solution NMR is a powerful technique to observe biomolecular dynamics across ps−ns time scales with the measurement of the well-known R1, R2 and 1H-15N steady-state heteronuclear NOEs. We have recently demonstrated that the prediction of raw NMR spin relaxation parameters is possible with molecular dynamics simulations that uses empirical force fields where electrostatics are treated as fixed point charge. Another degree of improvement is added with the use of the AMOEBA polarizable force field that allows a more sophisticated functional form of the electrostatic interactions. We show that the use of the AMOEBA polarizable force field, combined with experimental rotational diffusion improves the prediction of NMR spin relaxation parameters.