diffusion coefficients computed from the molecular dynamics simulations Search Results


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Molecular dynamics of TP2M-Gyrase- E.coli , 1AD4-DH5- S.aureus , 2SHL-Neuraminidase- S.typhimurium , 8TRG-Sortase- S.pneumonia proteins complexed with 4c: ( A ) RMSD, ( B ) RMSF, ( C ) Radius of gyration (Rg), ( D ) SASA, ( E ) Intramolecular hydrogen bonds and ( F ) Intermolecular hydrogen bonds.

Journal: Scientific Reports

Article Title: Design, synthesis, characterization, pharmacological evaluation and in silico ADMET and molecular docking and dynamics simulations of a novel series of N- substituted pyrazole from chalcone derivatives

doi: 10.1038/s41598-026-38237-9

Figure Lengend Snippet: Molecular dynamics of TP2M-Gyrase- E.coli , 1AD4-DH5- S.aureus , 2SHL-Neuraminidase- S.typhimurium , 8TRG-Sortase- S.pneumonia proteins complexed with 4c: ( A ) RMSD, ( B ) RMSF, ( C ) Radius of gyration (Rg), ( D ) SASA, ( E ) Intramolecular hydrogen bonds and ( F ) Intermolecular hydrogen bonds.

Article Snippet: Molecular dynamics (MD) simulations were conducted on several systems, including TP2M-Gyrase-E.coli, 1AD4-DH5-S.aureus, 2SHL-Neuraminidase- S .typhimurium, 8TRG-Sortase- S .pneumonia, and their respective free and 4c -bound forms.

Techniques: