Molecular Conformation CATS

In most common chiral molecules, chirality arises from chiral tetravalent atoms. A conformation-independent chirality code (CICC) was developed that encodes the molecular chirality originating from a chiral tetravalent atom [42], For more generality, a conformation-dependent chirality code (CDCC) is used [43]. CDCC ti cats a molecule as a rigid set of points (atoms) linked by bonds, and it accounts for chirality generated by chirality centers, chirality axes, or chirality planes. 

The van der Waals and hydrogen bond interactions present in AZ-28 force the hapten into a fixed conformation that is cat-alyticaUy unfavorable. In contrast, the antibody combining site of the germline precursor to AZ-28 seems to have much more flexibility, allowing dynamic changes that lead to enhanced orbital overlap and increased rate acceleration. The disparity in catalysis is further supported by molecular dynamics simulation... 

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