Computing smooth molecular surfaces

TitleComputing smooth molecular surfaces
Publication TypeJournal Articles
Year of Publication1994
AuthorsVarshney A, Brooks, F.P. J., Wright WV
JournalComputer Graphics and Applications, IEEE
Pagination19 - 25
Date Published1994/09//
ISBN Number0272-1716
Keywords3D, algorithm;smooth, algorithms;physics, analytical, atoms;three, complexity;computational, complexity;parallel, computing;, computing;surface, dimensional, geometry;interactive, geometry;parallel, improvements;computation, molecular, rates;linear, regular, surface, time;computational, triangulation;algorithmic, triangulation;computational

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.<>