%0 Journal Article
%T Evaluation of Quantum Chemical Methods and Basis Sets Applied in the Molecular Modeling of Artemisinin
%A Cleydson B. R. dos Santos
%A Cleison C. Lobato
%A Josinete B. Vieira
%A Davi S. B. Brasil
%A Alaan U. Brito
%A Williams J. C. Mac¨ºdo
%A Jos¨¦ Carlos T. Carvalho
%A Jos¨¦ C. Pinheiro
%J Computational Molecular Bioscience
%P 66-79
%@ 2165-3453
%D 2013
%I Scientific Research Publishing
%R 10.4236/cmb.2013.33009
%X <span style=\"font-size:10px;font-family:Verdana;\">In this paper, we
evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different
basis sets to determine which method best describes the sign and magnitude of the
geometrical parameters of artemisinin in the region of the endoperoxide ring compared
to crystallographic data. We also classify these methods using statistical analysis.
The results of PCA were based on three main components, explaining 98.0539% of the
total variance, for the geometrical parameters C3O13, O1O</span><span style=\"font-size:10px;font-family:Verdana;\">2C</span><span style=\"font-size:10.0pt;font-family:&quot;\"><span style=\"font-family:Verdana;font-size:10px;\">3, O13C12C12a,
and O2C3O13C12. The DFT method (B3LYP) corresponded well with the
experimental data in the hierarchical cluster analysis (HCA). The experimental and
theoretical angles were analyzed by simple lin</span><span style=\"font-family:Verdana;font-size:10px;\">ear
regression, and statistical parameters (correlation coefficients, significance,
and</span><span style=\"font-family:Verdana;font-size:10px;\"> predictability) were evaluated to determine the accuracy of the calculations.
The statistical analysis exhibited a good correlation and high predictive power
for the DFT (B3LYP) method in the 6-31G**
basis set.</span></span>
%K Artemisinin
%K Molecular Modeling
%K Quantum Chemical Methods
%K Statistical Analysis
%K B3LYP/6-31G**
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=36943