Molecular dynamics computer simulation and quantum chemistry methods were used to study the influence of nematic liquid crystalline 4-n-pentyl-4'- cyanobiphenyl on the conformations of chiral dopant molecules of 1R,4R-n-menthane-3-one 2-arylidene derivatives and the influence of these chiral dopants on the conformation of the liquid crystal. The simulation results are compared with the available experimental data.