Simulation program HyperChem (Hypercube Inc., Waterloo, Canada) was used to study the conformational behavior of amylose helices in the presence of water and Bengal Rose. The structure was optimized with a program, which utilizes AMBER molecular force field calculations modified for carbohydrates. Single strand of amylose with the left-handed chiriality has lower energy than the right-handed, double helix formed in antiparallel fashion from two left-handed strands. It has the lowest energy compared to other duplex conformation, interhelical stabilization occurs through hydrogen bonding O(2 ) — O(6) atoms. These results were available from computer calculations in vacuo and in the presence of water in the system. In water three hydration sites could be identified at O(3), O(6 ) and HO(6) for the amylose double helix. Bengal Rose when added to the system was located in the groove of double helix through the interactions of the xanthene structure to hydration sites of amylose. which might be deduced as a disrupture of the water structure around the amylose helix.