[Calculation of DNA molecule packing in crystals by the method of atom-atom potentials I. B-form of DNA]

The van-der-Waals interaction of DNA molecules in the B-form has been studied by the method of atom-atom potentials. This study was carried out to clarify to what degree does this interaction determinate packing of DNA molecules in a crystal lattice. Interaction energy of two parallel molecules has been calculated as a function of 4 parameters (interaxial distance, axial shift, screw rotation of molecules). Energy as a function of these parameters is shown to have two minima, one of them exactly corresponding to mutual arrangement of DNA molecules in the lattice determined from X-ray data.