Browsing University of Nottingham Research Data Management Service by Subject "CGenFF, GAFF, force field, molecular dynamics"

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    • Force field parameter sets for 16 tetrahydroquinoline ligands 

      Hirst, Jonathan; Rogers, David; Guest, Ellen; Fernandes da Silva Filho, Arnaldo; Falcone Pin, Bruno (The University of Nottingham, 2022-03-08)
      Force field parameter sets for free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4.