Modelling bound ligands in protein crystal structures.

@article{Zwart2004ModellingBL,
  title={Modelling bound ligands in protein crystal structures.},
  author={Peter H. Zwart and G. Langer and Victor S. Lamzin},
  journal={Acta crystallographica. Section D, Biological crystallography},
  year={2004},
  volume={60 Pt 12 Pt 1},
  pages={2230-9}
}
Methods for automated identification and building of protein-bound ligands in electron-density maps are described. An error model of the geometrical features of the molecular structure of a ligand based on a lattice distribution of positional parameters is obtained via simulation and is used for the construction of an approximate likelihood scoring function. This scoring function combined with a graph-based search technique provides a flexible model-building scheme and its application shows… CONTINUE READING

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