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Table 7 The average values of Root Mean Square Deviation (RMSD), the radius of gyration (ROG), and Root Mean Square fluctuations (RMSF) for the protein–ligand complexes during a 100 ns MD run

From: Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations

Complex

RMSD

ROG

RMSF

5KH5-6TC

2.64

18.04

1.48

5KH5-Top hit 1

1.70

17.98

1.11

5KH5-Top hit 2

1.90

17.86

1.21

5KH5-Top hit 3

1.97

17.99

1.16

5KH5-Top hit 4

1.86

17.84

1.19

5KH5-Top hit 5

2.15

18.09

1.23

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BMC Chemistry

ISSN: 2661-801X

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