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  • silico
  • Phenotypic characterization of ad hoc engineered strains and in silico molecular docking demonstrated that the antifungal drugs clotrimazole and miconazole, as well as an antibacterial compound active against Gram-positive pathogens, clofoctol, inhibit the pqs system, probably by targeting the transcriptional regulator PqsR. (asm.org)
  • In silico analysis and molecular docking study of angiotensin I-converting enzyme inhibitory. (deepdyve.com)
  • analysis
  • The radius of gyration analysis then confirmed the structure of M2-ES compared to wild-type and M1 variant becomes more compact during simulation of our systems. (springer.com)
  • structure
  • The MD simulations were performed with the software YASARA Structure 16.2.14 (Krieger & Vriend, 2014) using AMBER14 as force field. (peerj.com)
  • active
  • Molecular docking speculated that PB2 could form hydrophobic force with PPA by bind to the active sit (Asp 167, Asn 100, Arg 158, His 201). (usda.gov)