3x 5 µs all-atom MD trajectories; AMBER ff99SB*-ILDN & TIP4P/2005; T4 Lysozyme; 'Fitting side-chain NMR relaxation data using molecular simulations'

Simulation data for "Fitting side-chain NMR relaxation data using molecular simulations" (https://doi.org/10.1101/2020.08.18.256024). 3 x 5 µs all-atom MD simulations of T4 Lysozyme Force field: AMBER ff99SB*-ILDN with modified methyl rotation barriers¹ Water model: TIP4P/2005 Compressed protein coordinates saved every 1 ps to enable calculation of side-chain NMR relaxation parameters Contains: 3 x GROMACS .xtc trajectory files for 3 independent simulations 3 x corresponding GROMACS .tpr topology files ¹ Hoffmann, F., Mulder, F. A. A., &amp; Schäfer, L. V. (2018). Accurate Methyl Group Dynamics in Protein Simulations with AMBER Force Fields. <em>The Journal of Physical Chemistry B</em>, <em>122</em>(19), 5038–5048. https://doi.org/10.1021/acs.jpcb.8b02769