Some research topics developed from ChirBase
Click on items for more information
Grid calculations and PLS analysis
ChirBase 3D Database
Cluster Analysis / Decision tree
GRID program calculates the energies of interaction between a chemical group (probe) and the molecule at each grid point around the molecule. At a given grid point, the energy of interaction is calculated between the probe and every relevant atom of the molecule. The overall energy of interaction is then assigned to that point. We used the three following probes which are commonly involved in the Whelk chiral receptor:
GRID calculation was carried out with the default settings provided by the software except grid spacing parameter: 0.3333 Å spacing between grid points was chosen.