PMC:7544943 / 36579-37229 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7544943","sourcedb":"PMC","sourceid":"7544943","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7544943","text":"The PCA is an essential technique to monitor the conformational dynamics of biomolecules. It is useful in determining the concerted motion of protein as well as protein–ligand complex from the MD trajectories. The diagonalization of the covariance matrix of backbone atoms of the proteins and ligand-bound form were considered for the principal components PC1 and PC2 (Figure 9). From Figure 9(a,b), it is observed that both the Spro-Piperine and Mpro-Piperine are less flexible as compared to unbound proteins since they covered less conformational space. 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