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Data2 for Measuring Differences in Protein Allosteric Graphs Constructed via Molecular Dynamics Simulations

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NIAID Data Ecosystem2026-05-10 收录
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Molecular Dynamics Simulation Trajectory for the manuscript "Measuring Differences in Protein Allosteric Graphs Constructed via Molecular Dynamics Simulations" 1UBQ_WT_Charmm36m_trajectory_1.tar is used for the following sections: Different trajectory frame interval (timestep), Different significance threshold, and Different distance threshold. 1UBQ_WT_Charmm36m_trajectory_1.tar, 1UBQ_WT_Charmm36m_trajectory_2.tar, and 1UBQ_WT_Charmm36m_trajectory_3.tar are used for the Independent replicate simulations section. 1UBQ_WT_Charmm36m_trajectory_1.tar, 1UBQ_WT_Charmm36_trajectory.tar, and 1UBQ_WT_Amber_trajectory.tar are used for the Different force fields section. 1UBQ_WT_Charmm36m_trajectory_1.tar, 1UBQ_I3A_Charmm36m_trajectory.tar, 1UBQ_L15S_Charmm36m_trajectory.tar, 1UBQ_K33G_Charmm36m_trajectory.tar, 1UBQ_P38Q_Charmm36m_trajectory.tar, 1UBQ_E51D_Charmm36m_trajectory.tar, and 1UBQ_V70N_Charmm36m_trajectory.tar are used for the Different mutations section.

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2026-01-19
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