Studies on the reaction mechanism of RNAse T1 with quantum chemical reactivity indexes

The reaction mechanism of RNAse T1 has been investigated with natural bond orbital (NBO) methods, the Mulliken population analysis and the condensed Fukui function. The natural condensed Fukui function is introduced for use in chemistry. The computational results are brought in connection with experimental findings. It is shown how significant delocalisation of the orbitals occurs during catalysis and that an enzyme can change the weight of a resonance structure.