Simulation of conformational dynamics with the MM3 force field: the pseudorotation of cyclopentane

A conformational molecular dynamics simulation of cyclopentane has been carried out for 100 ps at room temperature. The conformational interconversion through the pseudorotational pathway was found to be the only conformational motion observable during the simulation. The energetics of the pseudorotational motions match well with the previous predictions of energy minimization studies. Through the energy component analysis, the origin of the lack of a barrier to the pseudorotational pathway was clearly identified