Title of article
Studies on the reaction mechanism of RNAse T1 with quantum chemical reactivity indexes
Author/Authors
Demeester، نويسنده , , Piet، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2001
Pages
15
From page
29
To page
43
Abstract
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.
Keywords
NBO analysis , enzyme catalysis , Fukui function , RNase T1 , Charge transfer interaction
Journal title
Journal of Molecular Catalysis B Enzymatic
Serial Year
2001
Journal title
Journal of Molecular Catalysis B Enzymatic
Record number
1709121
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