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Quaternions in molecular modeling
Open accessAbstract
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.
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Citations
Cited by
Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations
Plasser, F., & Lischka, H. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300307c · Cited by 502
The Quaternion LMS Algorithm for Adaptive Filtering of Hypercomplex Processes
Took, C. C., & Mandic, D. P. (2009) · IEEE Transactions on Signal Processing · doi:10.1109/tsp.2008.2010600 · Cited by 332
Metadata
- Authors
- Karney, C. F. F.
- Venue
- Journal of Molecular Graphics and Modelling
- Publisher
- Elsevier BV
- Published
- 2007-01
- Volume
- 25
- Issue
- 5
- Pages
- 595-604
- ISSN
- 1093-3263 (ISSN-L)
- OpenAlex
- W2084651007
- Cited by
- 167
- References
- 0
- FWCI
- 12.63
- Type
- journal article
- Language
- en
- Open access
- green
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- Karney, C. F. F. (2007). Quaternions in molecular modeling. Journal of Molecular Graphics and Modelling. https://doi.org/10.1016/j.jmgm.2006.04.002
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
