Title |
Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory
|
---|---|
Published in |
Journal of the Chemical Society, Faraday Transactions, January 2015
|
DOI | 10.1039/c5cp02481a |
Pubmed ID | |
Authors |
Patrick Norman, Joseph Parello, Prasad L. Polavarapu, Mathieu Linares |
Abstract |
It is demonstrated that time-dependent density functional theory (DFT) calculations can accurately predict changes in near-UV electronic circular dichroism (ECD) spectra of DNA as the structure is altered from the linear (free) B-DNA form to the supercoiled N-DNA form found in nucleosome core particles. At the DFT/B3LYP level of theory, the ECD signal response is reduced by a factor of 6.7 in going from the B-DNA to the N-DNA form, and it is illustrated how more than 90% of the individual base-pair dimers contribute to this strong hypochromic effect. Of the several inter-base pair parameters, an increase in twist angles is identified as to strongly contribute to a reduced ellipticity. The present work provides first evidence that first-principles calculations can elucidate changes in DNA dichroism due to the supramolecular organization of the nucleoprotein particle and associates these changes with the local structural features of nucleosomal DNA. |
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