Molecular structure and dynamics of serotonin.

  title={Molecular structure and dynamics of serotonin.},
  author={O Edvardsen and Svein G. Dahl},
  journal={Brain research. Molecular brain research},
  volume={9 1-2},
The electronic structure and low-energy conformations of the protonated serotonin molecule were examined by quantum mechanical and molecular mechanical calculations based on the AMBER force field. The flexibility and internal motions of the molecule, which may be important for its mode of receptor interaction, were examined by molecular dynamics simulations in vacuo and in aqueous solution. Two crystal structures and four computed serotonin structures were used as starting points in the… CONTINUE READING