The conformational properties of binaphthol (BN) derivatives dissolved in a pentylcyanobiphenyl liquid crystalline (LC) matrix were determined by molecular dynamics (MD) simulation. Due to the influence of intermolecular interactions between the molecules of the LC matrix and the BN molecules, the conformations of the BN molecules in LC phase are found to change in the direction from transoid to cisoid on heating that results in decrease of observed helical twisting power (HTP). The changes of molecular conformation are mainly connected with orienting potential acting on solute molecule.