Figure 1. Schematic representation of the helical coordinates system.
A) The helical coordinate system establishes the position of the ligand center of mass with respect to the DNA’s axis. The DNA axis was aligned to the z-axis. The helical coordinate system is defined in terms of coordinates (ρ, ϕ, ξ) (in yellow). Coordinates (r, θ, z) (in red) correspond to a cylindrical coordinate system. p is the pitch of the helix and α the pitch angle. B) The components of a vector V in a surface of constant ρ in both helical (yellow) and cylindrical coordinates (red). C) Snapshot of the initial DNA methyl-guanidinium complex.