Configuration of cholesterol and new molecular dynamics model of 'charges at bonds'

摘要

In this contribution we report on a study of equilibrium configuration of a cholesterol molecule at 300 K by two methods: classical molecular dynamics and new molecular dynamics with charges at bonds. Comparison of the results obtained by both methods is given. Electron correlation is taken into consideration in the new molecular dynamics. As a result the molecule becomes more rigid. We have considered thoroughly the principal ideas on which the new molecular dynamics model is based. It is shown that electron and ion dynamics are incorporated in the new model on equal terms, whereas ab initio molecular dynamics models giving preference to ion dynamics consider in reality not electron dynamics but electron statics.