Detection and visualization of physical knots in macromolecules

Abstract

This manuscript provides a pedagogical introduction on how to determine and visualize simple physical knots occurring in polymers, proteins and DNA. We explain how the Alexander polynomial is computed and implemented in a simulation code, and how the structure can be simplified beforehand to save computer time. The concept of knottedness can also be extended in a statistical framework to chains which are not closed. The latter is exemplified by comparing statistics of knots in open random walks and closed random loops.