Paper detail

The Weighted Mean Curvature Derivative of a Space-Filling Diagram

Representing an atom by a solid sphere in $3$-dimensional Euclidean space, we get the space-filling diagram of a molecule by taking the union. Molecular dynamics simulates its motion subject to bonds and other forces, including the solvation free energy. The morphometric approach [HRC13,RHK06] writes the latter as a linear combination of weighted versions of the volume, area, mean curvature, and Gaussian curvature of the space-filling diagram. We give a formula for the derivative of the weighted mean curvature. Together with the derivatives of the weighted volume in [EdKo03], the weighted area in [BEKL04], and the weighted Gaussian curvature [AkEd19], this yields the derivative of the morphometric expression of the solvation free energy.