Monte Carlo simulations of water clusters around Zn++ and a linear Zn++⋅CO2 complex
- 1 January 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (1) , 260-263
- https://doi.org/10.1063/1.438886
Abstract
As a step towards the elucidation of the reaction mechanism of the enzyme carbonic anhydrase, we have considered the solvation of Zn++ and a linear Zn++⋅CO2 complex, using Monte Carlo techniques. The simulated temperature of the system is 300 K. The coordination numbers for the first and second solvation shell are computed as 6 and 16, respectively, for the case of Zn++. When placed in the first solvation shell the CO2 molecule displaces one water molecule, apparently without altering the remaining water structure in the first shell.Keywords
This publication has 23 references indexed in Scilit:
- The water structure in the active cleft of human carbonic anhydrase BFEBS Letters, 1979
- Ab initio molecular orbital calculations on the water-carbon dioxide system. The reaction hydroxide(1-) ion + carbon dioxide .fwdarw. bicarbonate(1-) ionJournal of the American Chemical Society, 1978
- Theoretical study of binding and proton-labilizing properties of zinc(2+) ionJournal of the American Chemical Society, 1977
- Analytical potentials from "ab initio" computations for the interaction between biomolecules. 1. Water with amino acidsJournal of the American Chemical Society, 1977
- Structure and function of carbonic anhydrasesFEBS Letters, 1977
- X-Ray Diffraction Studies of the Structures of Hydrated Divalent Transition-Metal Ions in Aqueous SolutionBulletin of the Chemical Society of Japan, 1976
- Models for metal ion function in carbonic anhydraseNature, 1975
- Proton magnetic resonance studies of carbonic anhydrase. II. Group controlling catalytic activityBiochemistry, 1975
- The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics, 1970
- The rates of the spontaneous hydration of CO2 and the reciprocal reaction in neutral aqueous solutions between 0° and 38°Biochimica et Biophysica Acta (BBA) - General Subjects, 1968