Fly casting with ligand sliding and orientational selection supporting complex formation of a gpcr and a middle sized flexible molecule

HIGHLIGHTS

  • who: Junichi Higo from the Graduate SchoolUniversity of have published the research: Fly casting with ligand sliding and orientational selection supporting complex formation of a GPCR and a middle sized flexible molecule, in the Journal: Scientific Reports Scientific Reports
  • what: The aim of this work is investigation of the complex-formation process of bosentan and hETB using GA-mDVcMD method. The authors show that the GA-mD-VcMD produced a distribution of the system that covered both the unbound and native-like complex conformations. Below, the authors investigate the tail fluctuations and the bosentan-tail . . .

     

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