Evaluation of forcefields for molecular mechanics/dynamics calculations involving halogenated anesthetics

(1) Successful application of molecular mechanics and molecular dynamics ca lculations to the binding of halogenated anesthetics requires forcefields w ith correct parameters for halocarbons. (2) Unfortunately, our survey of si x popular forcefields revealed that some of them provide a very poor repres entation of electrostatic interactions for the halogens. (3) This problem i s due to poor or missing assignments of partial atomic charges to the halog en atoms. (4) We describe the forcefields most appropriate for use with hal ogenated anesthetics and suggest a general method for editing the assignmen t of partial atomic charges by performing an initial quantum mechanics calc ulation. (C) 1998 Elsevier Science Ireland Ltd. All rights reserved.