Identification of ligand-binding pathways in truncated hemoglobins using locally enhanced sampling molecular dynamics.

@article{Golden2008IdentificationOL,
  title={Identification of ligand-binding pathways in truncated hemoglobins using locally enhanced sampling molecular dynamics.},
  author={Stephen D Golden and Kenneth W. Olsen},
  journal={Methods in enzymology},
  year={2008},
  volume={437},
  pages={459-75}
}
This chapter reviews the use of a locally enhanced sampling molecular dynamics (LESMD) for the study of ligand binding in truncated hemoglobins. The method, however, can be applied to any protein-ligand system. Truncated hemoglobins appear to have a tunnel(s) potentially used by the ligand to bind. These structural features give some indication of how the ligand moves through the protein to bind but do not give the complete picture. The LESMD method has been used to investigate the pathways of… CONTINUE READING
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