Homology-modelling protein-ligand interactions: allowing for ligand-induced conformational change.

@article{Dalton2010HomologymodellingPI,
  title={Homology-modelling protein-ligand interactions: allowing for ligand-induced conformational change.},
  author={James A. R. Dalton and R. M. Jackson},
  journal={Journal of molecular biology},
  year={2010},
  volume={399 4},
  pages={645-61}
}
Current homology-modelling methods do not consider small molecules in their automated processes. Therefore, the development of a reliable tool for protein-ligand homology modelling is an important next step in generating plausible models for molecular interactions. Two automated protein-ligand homology-modelling strategies, requiring no expert knowledge from the user, are investigated here. Both employ the "induced fit" concept with flexibility in side chains and ligand. The most successful… CONTINUE READING

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