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 & TIP4P/2005 water

5 x 1 µs a99*-ILDN + modified methyl rotation barriers1 & TIP4P/2005 water

3 x 1 µs a15ipq + modified methyl rotation barriers2 & SPC/Eb water

1 Hoffmann, F., Mulder, F. A. A., & Schäfer, L. V. (2018). Accurate Methyl Group Dynamics in Protein Simulations with AMBER Force Fields. The Journal of Physical Chemistry B, 122(19), 5038–5048. https://doi.org/10.1021/acs.jpcb.8b02769
2 Hoffmann, F., Mulder, F. A. A., & Schäfer, L. V. (2020). Predicting NMR relaxation of proteins from molecular dynamics simulations with accurate methyl rotation barriers. Journal of Chemical Physics, 152(8). https://doi.org/10.1063/1.5135379