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Urniaz RD, Rutkowska EE, Plazinska A, et al. Reprint of: fRMSDchiral: a novel algorithm to represent differences between positions of stereoisomers in complex with dissymmetric binding site. J Chromatogr B Analyt Technol Biomed Life Sci. 2014;968:26-31doi: 10.1016/j.jchromb.2014.05.012.
Urniaz, R. D., Rutkowska, E. E., Plazinska, A., & Jozwiak, K. (2014). Reprint of: fRMSDchiral: a novel algorithm to represent differences between positions of stereoisomers in complex with dissymmetric binding site. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences, 96826-31. https://doi.org/10.1016/j.jchromb.2014.05.012
Urniaz, Rafal D, et al. "Reprint of: fRMSDchiral: a novel algorithm to represent differences between positions of stereoisomers in complex with dissymmetric binding site." Journal of chromatography. B, Analytical technologies in the biomedical and life sciences vol. 968 (2014): 26-31. doi: https://doi.org/10.1016/j.jchromb.2014.05.012
Urniaz RD, Rutkowska EE, Plazinska A, Jozwiak K. Reprint of: fRMSDchiral: a novel algorithm to represent differences between positions of stereoisomers in complex with dissymmetric binding site. J Chromatogr B Analyt Technol Biomed Life Sci. 2014 Oct 01;968:26-31. doi: 10.1016/j.jchromb.2014.05.012. Epub 2014 May 15. PMID: 24929899.
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J Chromatogr B Analyt Technol Biomed Life Sci. 2014 Oct 01;968:26-31. doi: 10.1016/j.jchromb.2014.05.012. Epub 2014 May 15.

Reprint of: fRMSDchiral: a novel algorithm to represent differences between positions of stereoisomers in complex with dissymmetric binding site.

Journal of chromatography. B, Analytical technologies in the biomedical and life sciences

Rafal D Urniaz, Ewelina E Rutkowska, Anita Plazinska, Krzysztof Jozwiak

Affiliations

  1. Medical University of Lublin, Laboratory of Medicinal Chemistry and Neuroengineering, Lublin, Poland.
  2. Medical University of Lublin, Laboratory of Medicinal Chemistry and Neuroengineering, Lublin, Poland. Electronic address: [email protected].

PMID: 24929899 DOI: 10.1016/j.jchromb.2014.05.012

Abstract

The ability of molecules to distinguish between optical isomers is crucial for living systems. The change of position of one enantiomer in respect to the position of the second enantiomer within an asymmetric binding site may be analyzed on different levels. Root Mean Square Deviation (RMSD) may be used for such analyses with low precision. Additional fragment level variants of RMSD allow for more precise definition of differences in location of the main molecular features responsible for recognition of stereoisomers by a selector. Three fRMSDchiral parameters appear to be very useful to precisely quantify the change in orientations of stereoisomers. Proposed calculation emerges as interesting assistance in interpretation of consequences of formation differential interaction(s) responsible for a chiral recognition process.

Copyright © 2014 Elsevier B.V. All rights reserved.

Keywords: Chiral recognition; Docking; Fragment RMSD; Molecular dynamics; Molecular modeling

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