Evaluation of forcefields for molecular mechanics/dynamics calculations involving halogenated anesthetics.
(1) Successful application of molecular mechanics and molecular dynamics calculations to the binding of halogenated anesthetics requires forcefields with correct parameters for halocarbons. (2) Unfortunately, our survey of six popular forcefields revealed that some of them provide a very poor representation of electrostatic interactions for the halogens. (3) This problem is due to poor or missing assignments of partial atomic charges to the halogen atoms. (4) We describe the forcefields most appropriate for use with halogenated anesthetics and suggest a general method for editing the assignment of partial atomic charges by performing an initial quantum mechanics calculation.
Trudell
J R
JR
Department of Anesthesia, Stanford School of Medicine, CA 94305-5117, USA. trudell@leland.stanford.edu
Bertaccini
E
E
D000777:Anesthetics / Q000737:chemistry*; D018685:Anesthetics, Inhalation / Q000737:chemistry; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004563:Electrochemistry; D006221:Halothane / Q000737:chemistry; D006846:Hydrocarbons, Halogenated / Q000737:chemistry*; D011789:Quantum Theory
D000777:Anesthetics; D018685:Anesthetics, Inhalation; D006846:Hydrocarbons, Halogenated; D006221:Halothane