| Title: |
5x 1 µs all-atom MD trajectories; AMBER ff99SB*-ILDN & TIP4P/2005; T4 Lysozyme; '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; AMBER ff99SB*-ILDN; TIP4P/2005; T4 Lysozyme |
| Description: |
Simulation data for "Fitting side-chain NMR relaxation data using molecular simulations" (https://doi.org/10.1101/2020.08.18.256024). 5 x 1 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: 5 x GROMACS .xtc trajectory files for 5 independent simulations 5 x corresponding GROMACS .tpr topology files 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 |
| Document Type: |
dataset |
| Language: |
unknown |
| Relation: |
https://zenodo.org/records/3989057; oai:zenodo.org:3989057; https://doi.org/10.5281/zenodo.3989057 |
| DOI: |
10.5281/zenodo.3989057 |
| Availability: |
https://doi.org/10.5281/zenodo.3989057; https://zenodo.org/records/3989057 |
| Accession Number: |
edsbas.C8382EED |
| Database: |
BASE |