ISSN:
0040-5744
Keywords:
Key words: Carbonic anhydrase (CA)
;
HCO-3/H2O exchange
;
Continuum model
;
Environmental effects
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. The displacement of bicarbonate anion in the (NH3)3ZnII(HCO- 3) complex with water has been studied through ab initio calculations. It has been found that H2O binds to the (NH3)3ZnII(HCO- 3) species yielding a stable pentacoordinate (NH3)3ZnII(HCO- 3)(H2O) complex. The results also indicate that deprotonation of water in the pentacoordinate species facilitates the release of HCO- 3, although, the presence of HCO- 3 in the coordination sphere of ZnII makes such deprotonation more difficult. Environmental effects have been considered in the study of HCO- 3/H2O exchange.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01133079
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