Published August 18, 2020
| Version v1
Dataset
Open
5x 1 µs all-atom MD trajectories; AMBER ff99SB*-ILDN & TIP4P/2005; T4 Lysozyme; 'Fitting side-chain NMR relaxation data using molecular simulations'
Creators
- 1. University of Copenhagen
- 2. Ruhr University Bochum
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
Files
Files
(50.7 GB)
| Name | Size | Download all |
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md5:94dcaca1a87b59e051ecca10fe29d508
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2.3 MB | Download |
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md5:991c47f3ef4af3f0803a712264452dd6
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10.1 GB | Download |
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md5:f02fbe8f098255ed93c7155d86a590cf
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2.3 MB | Download |
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md5:1a595d1027b671a3c467e70983151cc7
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10.1 GB | Download |
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md5:700612ab7a927c0673710083aba5214a
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2.3 MB | Download |
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md5:75807ff000533ee6f77f789dd2b4874f
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10.1 GB | Download |
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md5:d5a66ca48a55b43a25830dd9d1355062
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2.3 MB | Download |
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md5:1bc5ed165677a75d255528478bd59614
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10.1 GB | Download |
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md5:eb4df68b5597af1744bf515734c3286a
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2.3 MB | Download |
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md5:90c65520164769655aebd92d1760662d
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10.1 GB | Download |
Additional details
Related works
- Is supplement to
- Preprint: 10.1101/2020.08.18.256024 (DOI)