Rajapandian, V. ; Hakkim, V. ; Subramanian, V. (2009) ONIOM calculation on azurin: effect of metal ion substitutions Journal of Physical Chemistry A, 113 (30). pp. 8615-8625. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp900451f
Related URL: http://dx.doi.org/10.1021/jp900451f
Abstract
In this study an attempt has been made to investigate the effect of metal ion substitution on the structure and spectra of azurin using two-layer ONIOM (our own N-layered integrated molecular orbital + molecular mechanics) approach. It is evident from the results that the overall structure of the protein is not altered by metal ion substitution; nevertheless, the metal ion binding site undergoes noticeable changes. The present study highlights the importance of protein milieu in the prediction of structure, electronic, and spectral properties of native and substituted azurins and illustrates the usefulness of ONIOM approach in the designing and engineering of metalloproteins.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 107688 |
| Deposited On: | 01 Dec 2017 12:29 |
| Last Modified: | 01 Dec 2017 12:29 |
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