design of selective cyclooxygenase-2 (cox-2) inhibitors is still a challenging task because of active site similarities between cox isoenzymes. to help with this issue, we tried to generate a 3d-qsar (3 dimensional quantitative structure activity relationship) model that might reflect the essential features of cox-2 active sites. compounds in a series of resveratrol derivatives inhibitors with ...

From first principles, we calculate the Heisenberg interactions between neighboring dimers in several compounds within Et$_{n}$Me$_{4-n}X$[Pd(dmit)$_2$]$_2$ (Et = ethyl, Me methyl, dmit 2-thioxo-1,3-dithiole-4,5-dithiolate) family using an atomistic approach; with broken-symmetry density functional theory. In all materials, find a scalene triangular model where strongest exchange coupling along...

Working in an arbitrary pointed proper model category, we define what it means for a cofibration to have an obstruction theory. We describe the cofibrations that have an obstruction theory with respect to all fibrations. Up to weak equivalence, retract, and cobase change, they are the cofibrations with weakly contractible target. Equivalently, they are the retracts of principal cofibrations. Wi...