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Figure 9: Alignment of the Last Snapshot Between Mps1WT/CPD-5 and the Mutant Systems From GaMD Simulations.
doi 10.7717/peerj.6299/fig-9
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Figure 5: Alignment of the Last Snapshot Between Mps1WT/CPD-5 and the Mutant Systems From Conventional MD Simulations.
Figure 8: Time Evolution of the RMSD Values of CPD-5 in the Five Studied Systems From GaMD Simulations.
Figure 3: Time Evolution of the RMSD Values of CPD-5 in the Five Studied Systems From Conventional MD Simulations.
Figure 7: Time Evolution of the RMSD Values of Backbone Atoms of the Mps1 Protein in the Five Studied Systems From GaMD Simulations.
Table 1: Binding Free Energies of CPD-5 in WT and Mutant Systems (Kcal/Mol).
Figure 11: Two-Dimensional Free Energy Landscape of the First and Second Principal Components Calculated From GaMD Simulations.
Figure 5: Mauve Alignment of the Genome.
Figure 10: PCA Scatter Plot of 50,000 Snapshots From GaMD Simulations Along the First Two Principal Components and Plotted Against Time.
Figure 6: Differences of Each Residue Contribution Between the WT System and the Mutant Systems.
