Protein-Ligand PCA/covariance analysis
Hi there,
This is my first time doing a PCA/Covariance analysis of a 20ns Protein-Ligand simulation using gmx covar and gmx anaeig commands from Gromacs. From all the selections that the commands gave, I have chosen backbone. The resulting plots are attached. Plot 1 is eigenvectors vrs eigenvalues and plot2 is 2d scatter plot. Yellow is my reference and blue and green are my hit molecules. Can someone please help me analyze this? TIA
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Bioinformatician_in_trouble •
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