Mathematical analysis and calculation of molecular surfaces

DOI10.1016/j.jcp.2016.07.007zbMath1351.82052OpenAlexW2277792781WikidataQ60146767 ScholiaQ60146767MaRDI QIDQ727608

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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Uses Software

• ARVO

Cites Work

• Unnamed Item
• 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 the union of spheres
• Computing the volume of a union of balls
• Implicit Objects in Computer Graphics
• The advancing‐front mesh generation method revisited
• Power Diagrams: Properties, Algorithms and Applications
• The Gauss-Green Theorem