Fitting Force Field Parameters to NMR Relaxation Data

• DOI: 10.1021/acs.jctc.3c00174
• Publication Date: 2023-06-05T16:07:03Z
• Authors: Felix Kümmerer; Simone Orioli; Kresten Lindorff-...
• Keywords: Force Field; Dihedral angle

We present an approach to optimize force field parameters using time-dependent data from NMR relaxation experiments. To do so, we scan in the dihedral angle potential energy terms describing rotation of methyl groups proteins and compare rates calculated molecular dynamics simulations with modified fields deuterium measurements T4 lysozyme. find that a small modification Cγ improves agreement experiments both for protein used when validating CI2 ubiquitin. also show these improvements enable more effective posteriori reweighting MD trajectories. The resulting thus enables direct comparison between side-chain makes it possible construct ensembles better represent solution.