Searcharxiv⌕ Search
Home/Archive/arXiv

arXiv · 1908.06779

The Weighted Mean Curvature Derivative of a Space-Filling Diagram

Arseniy Akopyan·Herbert Edelsbrunner
View original source ↗Read source document ↗Export metadata ↓

Abstract

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.

Explore related subjects

cs.CGphysics.bio-ph

Keep this discovery

BibTeXRIS

Arseniy Akopyan, Herbert Edelsbrunner. 2019-08-19. The Weighted Mean Curvature Derivative of a Space-Filling Diagram. https://arxiv.org/abs/1908.06779

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Almost Linear Universal Point Sets for Planar Graphs

A point set is universal for planar graphs on $n$ vertices if every such graph has a straight-line drawing without crossings whose vertices belong to the set. We construct universal point sets of size $n^{1+o(1)}$, improving the previous quadratic upper bound. Our construction uses the reduction of Bannister, Cheng, Devanny, and Eppstein from universal point sets to superpatterns for $213$-avoiding permutations. We represent these permutations by ordered rooted forests and construct a small family of intervals containing every such forest. The result follows from a straightforward bound on the size of the family of intervals. GPT-6 Astra assisted in developing the construction and proof.

cs.CG↗
arXiv2026

Some results on Archdeacon's conjecture for rotation systems

A rotation system on $n$ elements assigns to each element a cyclic order of the other $n-1$ elements. A four-element subset is non-planar if its induced rotation system cannot be realized by a crossing-free drawing of $K_4$. As a combinatorial strengthening of Hill's conjecture on the crossing number of the complete graph, Archdeacon conjectured that every rotation system on $n$ elements has at least $H(n)=\frac{1}{4} \lfloor\frac {n}{2}\rfloor \lfloor\frac{n-1}{2}\rfloor \lfloor\frac{n-2}{2}\rfloor \lfloor\frac{n-3}{2}\rfloor$ non-planar four-element subsets. We computationally verify Archdeacon's conjecture for $n\leq 10$ and show that every extremal rotation system in these orders is realizable by a simple drawing. With computer assistance, we prove that every rotation system on $n$ elements has at least $(8/9 - o(1)) H(n)$ non-planar four-element subsets. We also present a proof by hand for a weaker lower bound of $(2/3-o(1)) H(n)$. Finally, extending recent work of Felsner on antipodal pairs in drawings, we show that Archdeacon's conjecture holds for antipodally shellable rotation systems.

cs.CG↗
arXiv2026

The Hyperbolic Surface Distance, Diameter, and Dirichlet Problems

Despite the prominence of hyperbolic surfaces in mathematics, basic algorithmic questions about them, even computing the distance between two points, have remained open, leaving many features of these surfaces inaccessible. The classical machinery assumes a polyhedral structure absent on a smooth surface. We remove these obstacles. We begin with an efficient $O(g^2)$ algorithm for the distance between two points, where $g$ is the genus of the surface. Building on it, we obtain an $O(g^2 \log g)$ method for answering distance queries from a fixed source and, as a consequence, for recentering a Dirichlet domain around an arbitrary point. This understanding of distances on the surface then lets us approximate the diameter to within any $\eps$ in time $O(g^3 \log g / \eps^2)$. We further show that the diameter, a single real number encoding a great deal about the surface, is exactly computable. Its hyperbolic cosine is an algebraic number over the field encoding the coefficients of the hyperbolic isometries defining the surface.

cs.CG↗