Knot Energy, Complexity, and Mobility of Knotted Polymers.

The Coulomb energy E is defined by the energy required to charge a conductive object and scales inversely to the self-capacity C, a basic measure of object size and shape. It is known that C is minimized for a sphere for all objects having the same volume, and that C increases as the symmetry of an object is reduced at fixed volume. Mathematically similar energy functionals have been related to the average knot crossing number 〈m〉, a natural measure of knot complexity and, correspondingly, we find E to be directly related to 〈m〉 of knotted DNA. To establish this relation, we employ molecular dynamics simulations to generate knotted polymeric configurations having different length and stiffness, and minimum knot crossing number values m for a wide class of knot types relevant to the real DNA. We then compute E for all these knotted polymers using the program ZENO and find that the average Coulomb energy 〈E 〉 is directly proportional to 〈m〉. Finally, we calculate estimates of the ratio of the hydrodynamic radius, radius of gyration, and the intrinsic viscosity of semi-flexible knotted polymers in comparison to the linear polymeric chains since these ratios should be useful in characterizing knotted polymers experimentally.