Ligands ligand shape

The earliest designers of scoring functions recognized two fundamental contributions to receptor-ligand complementarity shape and electrostatics. To account for 3D shape complementarity, they calculated some form of contact or van der Waals score, and to account for electrostatic interactions, they calculated some form of electrostatic potential score. In 1992 Kuntz and coworkers... 

The ligand shape has changed and it has inflated on encapsulating the cation. The structures of a large number of [2.2.2]cryptand alkali and alkaline earth metal complexes have been studied by X-ray crystallography.372 Using the criterion that the optimum complexation occurs when the cation and cavity radii are similar, it can be predicted that for this ligand potassium is... 

Fig. 2. The molecular structures of Co4(CO)12 and Ir4(CO)12 showing the different ligand shapes...

Macropolycycles, as distinct from the macromonocycles mentioned above, are also well explored. This can be exemphfied by the macrobicyclic N3S3 donor (150), with a ligand shape that is well suited to hexacoordination of... 

Chen QM/MM (2a) and (4a) Ligand shape (phosphine vs. NHC) is linked to rate of dissociation of trans phosphine. Phosphine dissociation is always slow step for (4a) while metallocyclobutane formation is the energetic barrier for (2a)... 

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