Rotamer distributions and spectral densities for 'Fitting side-chain NMR relaxation data using molecular simulations'

Rotamer distributions and spectral density functions of methyl-bearing side chains of T4-Lysozyme from all-atom molecular dynamics simulations. 3 sets of all-atom MD simulations: 3 x 5 µs a99*-ILDN + modified methyl rotation barriers¹ &amp; TIP4P/2005 water 5 x 1 µs a99*-ILDN + modified methyl rotation barriers¹ &amp; TIP4P/2005 water 3 x 1 µs a15ipq + modified methyl rotation barriers² &amp; SPC/Eb water 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<br> ² Hoffmann, F., Mulder, F. A. A., &amp; Schäfer, L. V. (2020). Predicting NMR relaxation of proteins from molecular dynamics simulations with accurate methyl rotation barriers. <em>Journal of Chemical Physics</em>, <em>152</em>(8). https://doi.org/10.1063/1.5135379