Conformational effects on the Circular Dichroism of Human Carbonic Anhydrase II: a multilevel computational study

Karabencheva-Christova, Tatyana, Carlsson, Uno, Balali-Mood, Kia, Black, Gary and Christov, Christo (2013) Conformational effects on the Circular Dichroism of Human Carbonic Anhydrase II: a multilevel computational study. PLoS ONE, 8 (2). e56874. ISSN 1932-6203

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Official URL: http://dx.doi.org/10.1371/journal.pone.0056874

Abstract

Circular Dichroism (CD) spectroscopy is a powerful method for investigating conformational changes in proteins and therefore has numerous applications in structural and molecular biology. Here a computational investigation of the CD spectrum of the Human Carbonic Anhydrase II (HCAII), with main focus on the near-UV CD spectra of the wild-type enzyme and it seven tryptophan mutant forms, is presented and compared to experimental studies. Multilevel computational methods (Molecular Dynamics, Semiempirical Quantum Mechanics, Time-Dependent Density Functional Theory) were applied in order to gain insight into the mechanisms of interaction between the aromatic chromophores within the protein environment and understand how the conformational flexibility of the protein influences these mechanisms. The analysis suggests that combining CD semi empirical calculations, crystal structures and molecular dynamics (MD) could help in achieving a better agreement between the computed and experimental protein spectra and provide some unique insight into the dynamic nature of the mechanisms of chromophore interactions.

Item Type: Article
Additional Information: PMID: 23526922
Subjects: A100 Pre-clinical Medicine
C700 Molecular Biology, Biophysics and Biochemistry
Department: Faculties > Health and Life Sciences > School of Life Sciences > Applied Sciences
Depositing User: Ay Okpokam
Date Deposited: 19 Apr 2013 14:58
Last Modified: 28 Jan 2016 18:20
URI: http://nrl.northumbria.ac.uk/id/eprint/12346

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