Quaternions in molecular modeling

Abstract

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.

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

References in corpus (1)

• Method for Computing Protein Binding Affinity

Cited by in corpus (14)

• Methods for suspensions of passive and active filaments
• Precursors of order in aggregates of patchy particles
• Computing spatially resolved rotational hydration entropies from atomistic simulations
• Quaternions in mathematical physics (1): Alphabetical bibliography
• BioVEC: A program for Biomolecule Visualization with Ellipsoidal Coarse-graining
• Multiscale modelling of structure formation of C${}_{60}$ on insulating CaF${}_2$ substrates
• Texture corrections for total scattering functions
• Machine-learning-based sampling method for exploring local energy minima of interstitial species in a crystal
• Numerical evaluation of orientation averages and its application to molecular physics
• Modeling molecules with constraints
• AFLOW-SYM: Platform for the complete, automatic and self-consistent symmetry analysis of crystals
• A Clifford Algebra approach to the Discretizable Molecular Distance Geometry Problem
• Using binding free energy to guide ligand design
• Efficient Simultaneous Calibration of a Magnetometer and an Accelerometer