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

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Authors: Jiale Shi
Cited by: 0

Abstract

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.

Fields of Study & Subjects

Protein Structure and Dynamics Receptor Mechanisms and Signaling Computational Drug Discovery Methods

Publication details

Journal / source
Mendeley Data
Publication date
19 January 2026
Document type
Dataset