Fast, simple molecular entropy calculations from Voronoi diagrams of a single structure

Abstract

Protein entropy is not as well developed as the many different protein energy calculation techniques. However, it is a crucial metric for the free energy calculations along with the energy. Since molecular dynamics (MD) simulations, one of the most commonly relied upon simulation methods, requires free energy to accurately model protein motions, there is a significant need for improved efficient, reliable entropies. Although there are several previous ways to estimate protein entropy, most of these approaches are directly or indirectly derived from MD.