Thermodynamics of water mediating protein-ligand interactions in cytochrome P450cam: a molecular dynamics study.

@article{Helms1995ThermodynamicsOW,
  title={Thermodynamics of water mediating protein-ligand interactions in cytochrome P450cam: a molecular dynamics study.},
  author={Volkhard Helms and Rebecca C. Wade},
  journal={Biophysical journal},
  year={1995},
  volume={69 3},
  pages={
          810-24
        }
}
Ordered water molecules are observed by crystallography and nuclear magnetic resonance to mediate protein-ligand interactions. Here, we examine the energetics of hydrating cavities formed at protein-ligand interfaces using molecular dynamics simulations. The free energies of hydrating two cavities in the active site of two liganded complexes of cytochrome P450cam were calculated by multiconfigurational thermodynamic integration. The complex of cytochrome P450cam with 2-phenyl-imidazole contains… CONTINUE READING
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