Classification of GTP-dependent K-Ras4B active and inactive conformational states

Dataset for the paper: Classification of GTP-dependent K-Ras4B active and inactive conformational states. Cite as: J. Chem. Phys. 158, 000000 (2023); DOI: 10.1063/5.0139181 Submitted: 18 December 2022; Accepted: 13 February 2023; Published Online: 13 February 2023. All molecular dynamics and molecular docking data presented, analyzed, and discussed in this paper are available at reasonable requests submitted to the corresponding author. The following data are also available online: (i) file KRas4B_pdbs.zip, a compressed archive including coordinate (.pdb) and structure (.psf) files for KRas-4B WT and D33E proteins, (ii) KRas4B_WT_traj.zip, a compressed archive including trajectory files (.trr) for the WT KRas-4B runs, including 120 "*.trr"-formatted trajectories each corresponding to 40 ns of MD simulation time, and (iii) a sample Python script to generate a free energy plot as shown in Fig. 2.