VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA

VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA

Models validation in QSAR, pharmacophore, docking, and others, can ensure the accuracy and reliability of future predictions in design and selection of molecules with biological activity. In these study, the caffeine molecule was optimized using Hartree-Fock (HF) and Density Functional Theory (DFT/B...

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Bibliographic Details
Main Authors: Josivan da Silva Costa, Cleydson Breno Rodrigues dos Santos, Karina da Silva Lopes Costa, Ryan da Silva Ramos, Carlos Henrique Tomich de Paula da Silva, Williams Jorge da Cruz Macêdo
Format: Article
Language:English
Published: Sociedade Brasileira de Química
Series:Química Nova
Subjects:
validation
DFT/B3LYP
HF
basis set
correlation
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000700732&lng=en&tlng=en

Internet

http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000700732&lng=en&tlng=en

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