Density functional theory Archives • Computer Modeling

A quantum mechanical study of novel potential inhibitors of cytochrome bc1 as antimalarial compounds

Quantum mechanical study of cytochrome bc1 inhibitors

Cytochrome bc1 is a validated drug target of Plasmodium falciparum, the parasite that causes the most lethal form of malaria. The inhibition of cytochrome bc1 leads to the shutdown of the mitochondrial metabolism and the consequent arrest of pyrimidine biosynthesis… Read more ›

Feb 24, 2011

Daniel J.V.A. dos Santos

Malaria

4-pyridonimines, Antimalarials, Cytochrome bc1, Density functional theory, DFT, Docking, Plasmodium falciparum

Substituent effects on O–H and S–H bond dissociation enthalpies of disubstituted phenols and thiophenols

The O–H and S–H homolytic bond dissociation enthalpies of a set of disubstituted phenols and thiophenols (NH2, OH, CH3, Cl, CF3, and NO2) have been computed by a density functional theory procedure with the 6-311++G(d,p) basis set. A very good… Read more ›

Jan 02, 2008

Daniel J.V.A. dos Santos

Thermochemistry

Bond dissociation, Density functional theory, DFT, Dissociation enthalpies, Disubstituted phenols, Quantum calculations

Computer Modeling

Daniel J.V.A. dos Santos and coworkers

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A quantum mechanical study of novel potential inhibitors of cytochrome bc1 as antimalarial compounds

Substituent effects on O–H and S–H bond dissociation enthalpies of disubstituted phenols and thiophenols