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made with VMD

Aspirin, the widely used pain killer, has revealed many beneficial effects such that it has attracted renewed attention. It has become known that aspirin acts as an inhibitor to prostaglandin synthase. Pharmacological researchers have succeeded to improve aspirin's effect by synthesizing analogue compounds, so-called superaspirins, that target the right type of prostaglandin synthase in the body. The continuing effort has been supported by basic research on the properties of prostaglandin synthases. Molecular dynamics simulations, carried out with our molecular dynamics program NAMD, have investigated how prostaglandin synthases select their substrates, arachidonic acid, through a binding channel that acts as a filter for compounds with the right stereochemical properties. The figure, taken from a recent publication, and made with our graphics program VMD, shows one monomeric subunit (in a cartoon/ribbon representation) of the ovine PGHS-1 homo dimer. To see both subunits click on the image. [More Information]