2005/06/30 by Charles F. F. Karney · 1 citation
Chemistry · Computer Science · Physics and Astronomy · #Analytical Chemistry and Chromatography #Computational Drug Discovery Methods #Molecular spectroscopy and chirality #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.1016/j.jmgm.2006.04.002
published as J. Mol. Graph. Mod. 25(5), 595-604 (Jan. 2007) · ReVTeX, 10 pages. Provides examples of grids with good covering of orientation space (see http://charles.karney.info/orientation/). If necessary, additional information will be provided at http://charles.karney.info/biblio/quat.html
arxiv created 2006/04/04 · openalex publication_date 2006/04/19 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Quaternions are an important tool to describe the orientation of a molecule. This paper considers the use of quaternions in matching two conformations of a molecule, in interpolating rotations, in performing statistics on orientational data, in the random sampling of rotations, and in establishing grids in orientation space. These examples show that many of the rotational problems that arise in molecular modeling may be handled simply and efficiently using quaternions.