Computing smooth molecular surfaces

Author

Varshney, Amitabh ; Brooks, Frederick P., Jr. ; Wright, William V.

Author_Institution

North Carolina Univ., Chapel Hill, NC, USA

Volume

14

Issue

5

fYear

1994

Firstpage

19

Lastpage

25

Abstract

We consider how we set out to formulate a parallel analytical molecular surface algorithm that has expected linear complexity with respect to the total number of atoms in a molecule. To achieve this goal, we avoided computing the complete 3D regular triangulation over the entire set of atoms, a process that takes time O(n log n), where n is the number of atoms in the molecule. We aim to compute and display these surfaces at interactive rates, by taking advantage of advances in computational geometry, making further algorithmic improvements and parallelizing the computations.<>

Keywords

computational complexity; computational geometry; parallel algorithms; physics computing; 3D regular triangulation; algorithmic improvements; computation time; computational geometry; interactive rates; linear complexity; parallel analytical molecular surface algorithm; smooth molecular surface computing; surface atoms; three dimensional triangulation; Algorithm design and analysis; Atomic measurements; Computational geometry; Computer displays; Concurrent computing; Performance analysis; Probes; Proteins; Solvents; Visualization;

fLanguage

English

Journal_Title

Computer Graphics and Applications, IEEE

Publisher

ieee

ISSN

0272-1716

Type

jour

DOI

10.1109/38.310720

Filename

310720