Molecular dynamics trajectory of I-FABP for testing and benchmarking solvent dynamics analysis
收藏Figshare2018-10-10 更新2026-04-08 收录
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https://figshare.com/articles/Molecular_dynamics_trajectory_of_I-FABP_for_testing_and_benchmarking_solvent_dynamics_analysis/7058030
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资源简介：
The trajectory is a short MD run of I-FABP (intestinal fatty acid binding protein) in water.<br><br>It was simulated in CHARMM for 500 ps with a 2 fs timestep. Frames were saved every 1 ps and the trajectory was RMSD-fitted to the protein.<br><br>There are 500 frames in the trajectory.<br>It is used as a test case for the hop package https://github.com/Becksteinlab/hop.<br>
创建时间：
2018-09-07
