Published March 15, 2020 | Version 1.0.2
Journal article Open

KRAS(G12C)–AMG 510 Interaction Dynamics Revealed by All-Atom Molecular Dynamics Simulations

  • 1. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany; School of Pharmacy, University of Eastern Finland, Kuopio, Finland

Description

Supplementary material related to publication: KRAS(G12C)–AMG 510 Interaction Dynamics Revealed by All-Atom Molecular Dynamics Simulations. Sci Rep (2020) 10:11992 https://rdcu.be/b5Jf2

The .zip files contain full-length raw Desmond trajectories together with -out.cms topology files.

The .mpg files are movies of each individual replica simulations.

Simulation data in each file is the following: each 'Full' system replica (1–5) is a 10 µs MD simulation and each 'NAc' system replica (1–5) is a 5 µs MD simulation.

The .pdb files contain the metastable state S1S4 conformation coordinates (three conformations 01–03 for each state) and energy minimized PDB ID: 6oim structure (Protein Preparation Wizard, Schrödinger LLC).

The pymol session file States.pse contains all the above .pdb structural coordinates in a single file.

 

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