3x 5 µs all-atom MD trajectories; AMBER ff99SB*-ILDN & TIP4P/2005; T4 Lysozyme; 'Fitting side-chain NMR relaxation data using molecular simulations'
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下载链接：
https://zenodo.org/record/3989043
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资源简介：
Simulation data for "Fitting side-chain NMR relaxation data using molecular simulations" (https://doi.org/10.1101/2020.08.18.256024).
3 x 5 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:
3 x GROMACS .xtc trajectory files for 3 independent simulations
3 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
创建时间：
2020-08-20
