Rotamer distributions and spectral densities for 'Fitting side-chain NMR relaxation data using molecular simulations'
| Title: | Rotamer distributions and spectral densities for 'Fitting side-chain NMR relaxation data using molecular simulations' |
|---|---|
| Authors: | Kümmerer, Felix; Orioli, Simone; Harding-Larsen, David; Hoffmann, Falk; Gavrilov, Yulian; Teilum, Kaare; Lindorff-Larsen, Kresten |
| Publisher Information: | Zenodo |
| Publication Year: | 2020 |
| Collection: | Zenodo |
| Subject Terms: | Molecular dynamics simulations; NMR spectroscopy; NMR relaxation; Spectral density functions; Rotamer distributions |
| 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 |
| Document Type: | dataset |
| Language: | unknown |
| Relation: | https://zenodo.org/records/3987818; oai:zenodo.org:3987818; https://doi.org/10.5281/zenodo.3987818 |
| DOI: | 10.5281/zenodo.3987818 |
| Availability: | https://doi.org/10.5281/zenodo.3987818; https://zenodo.org/records/3987818 |
| Accession Number: | edsbas.D227D0F3 |
| Database: | BASE |