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Pregled bibliografske jedinice broj: 1015823

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


Sović, Karlo; Ostojić, Tea; Cepić, Sara; Ramić, Alma; Odžak, Renata; Skočibušić, Mirjana; Hrenar, Tomica; Primožič, Ines
Conformational Analysis of Cinhonine and Cinhonidine by Tensor Decomposition of Molecular Dynamics Trajectories // Croatica chemica acta (2019) (znanstveni, poslan)


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

Autori
Sović, Karlo ; Ostojić, Tea ; Cepić, Sara ; Ramić, Alma ; Odžak, Renata ; Skočibušić, Mirjana ; Hrenar, Tomica ; Primožič, Ines

Vrsta, podvrsta
Radovi u časopisima, znanstveni

Izvornik
Croatica chemica acta (2019)

Status rada
Poslan

Ključne riječi
Cinchonine, cinchonidine, full conformational analysis, ab initio molecular dynamics, principal component analysis

Sažetak
Full conformational space of cinchonine and cinchonidine has been investigated by means of statistical analysis of ab initio 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 ab initio molecular dynamics simulations, reduction of dimensionality by principal component analysis, determination of probability distributions in a reduced space of Cartesian coordinates and extensive search for all of 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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
HRZZ-IP-2016-06-3775 - Aktivnošću i in silico usmjeren dizajn malih bioaktivnih molekula (Tomica Hrenar, )

Ustanove
Prirodoslovno-matematički fakultet, Zagreb,
Prirodoslovno-matematički fakultet, Split

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus