3x 1 µs all-atom MD trajectories; AMBER ff15ipq & SPC/Eb; T4 Lysozyme; 'Fitting side-chain NMR relaxation data using molecular simulations'
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下载链接：
https://zenodo.org/record/3991428
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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 1 µs all-atom MD simulations of T4 Lysozyme
Force field: AMBER ff15ipq with modified methyl rotation barriers1
Water model: SPC/Eb
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. (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
创建时间：
2020-08-19
