Computational Chemistry Conceito

área de pesquisa

• A comprehensive benchmark investigation of quantum chemical methods for carbocations
• Antiplasmodial activity of sulfonylhydrazones: and approaches
• Ayyaz Mahmood
• Bioactivity of Phenoxyacetic Acids Derived from Eugenol and Guaiacol compared to the herbicide 2,4-D and their molecular properties'
• Crystal Structure and 1H NMR Experimental and Theoretical Study of Conformers of 5-Methyl-1-(4’-methylphenylsulfonylamino)-1H-[1,2,3]-triazole-4-carboxylic Acid Ethyl Ester and 5-Methyl-1-(phenylsulfonylamino)-1H-[1,2,3]-triazole-4-carboxylic Acid Ethyl Ester
• DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2
• Electrospray ionization tandem mass spectrometry of monoketone curcuminoids
• Estudo DFT dos Antibióticos Rifampicina e Claritromicina e das suas Dispersões Sólidas
• Estudo DFT dos Fármacos Dapsona e Rifampicina e de suas Interações com o Coformador Ácido Oxálico na Formação de Dispersões Sólidas
• Estudos computacionais envolvendo os receptores nicotínicos de acetilcolina dos subtipos α4β2, α3β4 e α7 através da análise comparativa de contatos intermoleculares baseada em ancoragem molecular (dbCICA)
• Folorunsho Bright Omage
• Green and Red Brazilian Propolis: Antimicrobial Potential and Anti¿Virulence against ATCC and Clinically Isolated Multidrug¿Resistant Bacteria
• In silico and in vitro Studies of organochalcogen interaction With Mpro and PLpro from SARS-COV-2
• Nikos Bentenitis
• NMDA Receptor Transmembrane Domain: Structure and Divalente Ion Selectivity
• Synthesis and structural studies novel derivatives of 5- aminotetrazole
• Synthesis, characterization, DFT study, and antibacterial activity of a coordination complex of Cu(II) with 1,10-phenanthroline and L-methionine ligands