Effective interaction between helical biomolecules

The effective interaction between two parallel strands of helical biomolecu les, such as deoxyribose nucleic acids (DNA), is calculated using computer simulations of the "primitive" model of electrolytes. In particular we stud y a simple model for B-DNA incorporating explicitly its charge pattern as a double-helix structure. The effective force and the effective torque exert ed onto the molecules depend on the central distance and on the relative or ientation. The contributions of nonlinear screening by monovalent counterio ns to these forces and torques are analyzed and calculated for different sa lt concentrations. As a result, we find that the sign of the force depends sensitively on the relative orientation. For intermolecular distances small er than 6 Angstrom it can be both attractive and repulsive. Furthermore, we report a nonmonotonic behavior of the effective force for increasing salt concentration. Both features cannot be described within linear screening th eories. For large distances, on the other hand, the results agree with line ar screening theories provided the charge of the biomolecules is suitably r enormalized.