Molecular Mechanics Parameterization of Anesthetic Molecules.

  title={Molecular Mechanics Parameterization of Anesthetic Molecules.},
  author={Thomas T. Joseph and J{\'e}r{\^o}me H{\'e}nin},
  journal={Methods in enzymology},
Anesthetic drug molecules are being increasingly studied through the use of computational methods such as molecular dynamics (MD). Molecular mechanics force fields require the investigator to supply parameters for the force field equation, which are not available for novel molecules. Careful selection of these parameters is critical for simulations to… CONTINUE READING