Browsing Research Output by Subject "Molecular modeling"
Now showing items 1-4 of 4
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DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst
(Springer, 2009)The productive self-metathesis reaction of 1-octene in the presence of the Phobcat precatalyst [RuCl2(Phoban-Cy)2(=CHPh)] using density functional theory was investigated and compared to the Grubbs 1 precatalyst ... -
Indanones as high-potency reversible inhibitors of monoamine oxidase
(Wiley, 2015)Recent reports document that α-tetralone (3,4-dihydro-2H-naphthalen-1-one) is an appropriate scaffold for the design of high-potency monoamine oxidase (MAO) inhibitors. Based on the structural similarity between α-tetralone ... -
Metal carbenes in homogeneous alkene metathesis: computational investigations
(Elsevier, 2013)This paper demonstrates the contribution of molecular modeling as a tool to understanding alkene metathesis e by giving an overview of computational studies done of the four main types of metal carbenes tested in homogeneous ... -
Synthesis and evaluation of 7-substituted coumarin derivatives as multimodal monoamine oxidase-B and cholinesterase inhibitors for the treatment of Alzheimer's disease
(Elsevier, 2017)A series of 7-substituted coumarin derivatives were designed and synthesised to display ChE and MAO-B inhibitory activity. The compounds consisted out of a coumarin structure (MAO-B inhibitor) and benzyl-, piperidine-, ...