journal6 ›› 2013, Vol. 34 ›› Issue (5): 74-78.DOI: 10.3969/j.issn.1007-2985.2013.05.018

• Chemistry and chemical engineering • Previous Articles     Next Articles

Study on Aluminum Metalloenzymes by ab initio Method and ABEEMσπ Model

 YANG  Zhong-Zhi, NING  Fang-Da   

  1. (School of Chemistry and Chemical Engineering,Liaoning Normal University,Dalian 116029,Liaoning China)
  • Online:2013-09-25 Published:2013-11-04

Abstract: By applying the atom-bond electronegativity equalization σπ model (ABEEMσπ model), a large number of quantum chemistry calculations were performed to determine the ABEEMσπ parameters of aluminum metalloenzymes.Then these parameters were employed to study the charge distributions and Fukui function of aluminum metalloenzymes.Calculated results obtained by ABEEMσπ model are in good agreement with those by the ab initio method and experimental conclusions.Further analysis of the charge distributions between 1L3R and 1L3R-serine indicates that Al3+  is the active center of 1L3R,and serine would reduce the activity of 1L3R according to Fukui function.In addition,comparing the generalized Fukui function of Al3+ in 1L3R with that in 1L3R-serine,generalized Fukui function is proved to be appropriate in this system,and ABEEMσπ model is feasible to predict the inhibitors of aluminum metalloenzymes.

Key words: ab initio method;ABEEMσ&pi, model;charge distributions;Fukui function

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