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Original scientific paper
https://doi.org/10.5562/cca3557

Conformational Analysis of Cinhonine and Cinhonidine by Tensor Decomposition of Molecular Dynamics Trajectories

Karlo Sović ; Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia
Tea Ostojić ; Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia
Sara Cepić ; Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia
Alma Ramić ; Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia
Renata Odžak ; Department of Chemistry, Faculty of Science, University of Split, R. Boškovića 33, HR-21000 Split, Croatia
Mirjana Skočibušić ; Department of Biology, Faculty of Science, University of Split, R. Boškovića 33, HR-21000 Split, Croatia
Tomica Hrenar ; Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia
Ines Primožič ; Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia

Fulltext: english, pdf (4 MB) pages 259-267 downloads: 212* cite
APA 6th Edition
Sović, K., Ostojić, T., Cepić, S., Ramić, A., Odžak, R., Skočibušić, M., ... Primožič, I. (2019). Conformational Analysis of Cinhonine and Cinhonidine by Tensor Decomposition of Molecular Dynamics Trajectories. Croatica Chemica Acta, 92 (2), 259-267. https://doi.org/10.5562/cca3557
MLA 8th Edition
Sović, Karlo, et al. "Conformational Analysis of Cinhonine and Cinhonidine by Tensor Decomposition of Molecular Dynamics Trajectories." Croatica Chemica Acta, vol. 92, no. 2, 2019, pp. 259-267. https://doi.org/10.5562/cca3557. Accessed 21 Apr. 2021.
Chicago 17th Edition
Sović, Karlo, Tea Ostojić, Sara Cepić, Alma Ramić, Renata Odžak, Mirjana Skočibušić, Tomica Hrenar and Ines Primožič. "Conformational Analysis of Cinhonine and Cinhonidine by Tensor Decomposition of Molecular Dynamics Trajectories." Croatica Chemica Acta 92, no. 2 (2019): 259-267. https://doi.org/10.5562/cca3557
Harvard
Sović, K., et al. (2019). 'Conformational Analysis of Cinhonine and Cinhonidine by Tensor Decomposition of Molecular Dynamics Trajectories', Croatica Chemica Acta, 92(2), pp. 259-267. https://doi.org/10.5562/cca3557
Vancouver
Sović K, Ostojić T, Cepić S, Ramić A, Odžak R, Skočibušić M, et al. Conformational Analysis of Cinhonine and Cinhonidine by Tensor Decomposition of Molecular Dynamics Trajectories. Croatica Chemica Acta [Internet]. 2019 [cited 2021 April 21];92(2):259-267. https://doi.org/10.5562/cca3557
IEEE
K. Sović, et al., "Conformational Analysis of Cinhonine and Cinhonidine by Tensor Decomposition of Molecular Dynamics Trajectories", Croatica Chemica Acta, vol.92, no. 2, pp. 259-267, 2019. [Online]. https://doi.org/10.5562/cca3557

Abstracts
Full conformational space of cinchonine and cinchonidine has been investigated by means of statistical analysis of quantum chemical molecular dynamics simulations. Recently developed procedure comprising principal component analysis of molecular dynamics trajectories was applied on cinchonine and cinchonidine as well as on their protonated and methylated quaternary derivatives. The method for full conformational analysis includes Cartesian coordinates sampling through quantum chemical molecular dynamics simulations, reduction of dimensionality by principal component analysis, determination of probability distributions in a reduced space of Cartesian coordinates and search for all the strict extrema points in probability distribution functions. In order to gain crucial insight in the understanding of chirality induction of these alkaloids, comparison of the determined conformational spaces of pseudo-enantiomers has been made. It was shown that protonation of the quinuclidine nitrogen atom stabilizes the conformers with the intramolecular 1N–H∙∙∙9O hydrogen bond whereas methylation on the same position results in the reduction of the domain of internal coordinates responsible for the conformational space.

Creative Commons License This work is licensed under a Creative Commons Attribution 4.0 International License.

Keywords
cinchonine; cinchonidine; full conformational analysis; quantum chemical molecular dynamics; principal component analysis

Hrčak ID: 226756

URI
https://hrcak.srce.hr/226756

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