Topologically steered simulations and the role of geometric constraints in protein knotting

Abstract: We introduce a method to determine the optimal pathway by which a polymer may knot or unknot, while subject to a given set of physics, and we investigate the effect of imposing geometric constraints. We show that with protein-like geometric constraints, the frequency of twist knots increases, similar to the observed abundance of twist knots in protein structures. This is joint work with A.Klotz and D.Goundaroulis.

geometric topology

Audience: researchers in the topic

GEOTOP-A seminar

Series comments: Web-seminar series on Applications of Geometry and Topology