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

  • Felix Kümmerer (Creator)
  • Simone Orioli (University of Copenhagen) (Creator)
  • David Harding-Larsen (Creator)
  • Falk Hoffmann (Creator)
  • Yulian Gavrilov (Creator)
  • Kaare Teilum (Creator)
  • Kresten Lindorff-Larsen (Creator)

Dataset

Description

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
Date made available2020
PublisherZenodo

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