Molecular dynamics simulations of heart-type fatty acid binding protein in apo and holo forms, and hydration structure analyses in the binding cavity.

@article{Matsuoka2015MolecularDS,
  title={Molecular dynamics simulations of heart-type fatty acid binding protein in apo and holo forms, and hydration structure analyses in the binding cavity.},
  author={Daisuke Matsuoka and Shigeru Sugiyama and Michio Murata and Shigeru Matsuoka},
  journal={The journal of physical chemistry. B},
  year={2015},
  volume={119 1},
  pages={
          114-27
        }
}
Intracellular lipid binding proteins (iLBPs) share distinctive features: a rigid protein structure composed of a β-barrel and an α-helix cap, and a large internalized water cluster. Although X-ray crystallographic studies have elucidated the three-dimensional structures of iLBPs, the protein dynamics and the role of the large water cluster in protein function remain unknown. In the present study, we performed molecular dynamics (MD) simulations on human heart-type fatty acid binding protein… CONTINUE READING
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