Mathematical analysis and calculation of molecular surfaces

DOI10.1016/J.JCP.2016.07.007MaRDI QIDQ727608zbMATH OpenOpenAlexWikidataFDO

Authors Chaoyu Quan, Benjamin Stamm

Publication date 20 December 2016

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://hal.sorbonne-universite.fr/hal-01205580/file/Molecular_Surfaces_els.pdf

zbMATH Keywords

molecular surfacemathematical descriptionconstructive algorithmsolvation modelssolvent excluded surface

Mathematics Subject Classification ID

Numerical aspects of computer graphics, image analysis, and computational geometry (65D18) Interface problems; diffusion-limited aggregation in time-dependent statistical mechanics (82C24)

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Cites work

• scientific article; zbMATH DE number 3511136 (Why is no real title available?)
• ARVO: A Fortran package for computing the solvent accessible surface area and the excluded volume of overlapping spheres via analytic equations
• Computing the volume of a union of balls: a certified algorithm
• Computing the volume of the union of spheres
• Implicit Objects in Computer Graphics
• Power Diagrams: Properties, Algorithms and Applications
• The Gauss-Green Theorem
• The advancing‐front mesh generation method revisited

Cited in

(10)

• Triangulating the surface of a molecule
• Theoretical Analysis of Intramolecular Interaction
• A Domain Decomposition Method for the Poisson--Boltzmann Solvation Models
• A domain decomposition method for the polarizable continuum model based on the solvent excluded surface
• A boundary-partition-based Voronoi diagram of \(d\)-dimensional balls: definition, properties, and applications
• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018
• Segmenting molecular surfaces
• Analysis of the Schwarz domain decomposition method for the conductor-like screening continuum model
• Tchakaloff-like compression of QMC volume and surface integration on the union of balls
• An area derivative of a space-filling diagram

Describes a project that uses

Uses Software

• ARVO

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