Real-time approximation of molecular interaction interfaces based on hierarchical space decomposition

Jun Kyung Seong, Nakhoon Baek, Ku Jin Kim

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The interaction interface between two molecules can be represented as a bisector surface equidistant from the two sets of spheres of varying radii representing atoms. We recursively divide a box containing both sphere-sets into uniform pairs of sub-boxes. The distance from each new box to each sphere-set is conservatively approximated by an interval, and the number of sphere-box computations is greatly reduced by pre-partitioning each sphere-set using a kd-tree. The subdivision terminates at a specified resolution, creating a box partition (BP) tree. A piecewise linear approximation of the bisector surface is then obtained by traversing the leaves of the BP tree and connecting points equidistant from the sphere-sets. In 124 experiments with up to 16,728 spheres, a bisector surface with a resolution of 124 of the original bounding box was obtained in 28.8 ms on average.

Original languageEnglish
Pages (from-to)1598-1605
Number of pages8
JournalCAD Computer Aided Design
Volume43
Issue number12
DOIs
Publication statusPublished - 2011 Dec 1
Externally publishedYes

Fingerprint

Molecular interactions
Decomposition
Atoms
Molecules

Keywords

  • Bisector
  • Interaction interface
  • kd-tree
  • Molecular docking
  • Molecule assembly
  • Space-partitioning structure

ASJC Scopus subject areas

  • Computer Graphics and Computer-Aided Design
  • Computer Science Applications
  • Industrial and Manufacturing Engineering

Cite this

Real-time approximation of molecular interaction interfaces based on hierarchical space decomposition. / Seong, Jun Kyung; Baek, Nakhoon; Kim, Ku Jin.

In: CAD Computer Aided Design, Vol. 43, No. 12, 01.12.2011, p. 1598-1605.

Research output: Contribution to journalArticle

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