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

<p>Dataset for the paper: Classification of GTP-dependent K-Ras4B active and inactive conformational states.</p> <p>Cite as: J. Chem. Phys. 158, 000000 (2023); DOI: 10.1063/5.0139181<br> Submitted: 18 December 2022; Accepted: 13 February 2023; Published Online: 13 February 2023.</p> <p>All molecular dynamics and molecular docking data presented, analyzed, and discussed in this paper are available at reasonable<br> requests submitted to the corresponding author. The following data are also available online: (i) file KRas4B_pdbs.zip, a compressed<br> archive including coordinate (.pdb) and structure (.psf) files for KRas-4B WT and D33E proteins, (ii) KRas4B_WT_traj.zip,<br> a compressed archive including trajectory files (.trr) for the WT KRas-4B runs, including 120 &quot;*.trr&quot;-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.</p>