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Predicting near-UV ...
Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory
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- Norman, Patrick (författare)
- Linköpings universitet,Teoretisk kemi,Tekniska fakulteten
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- Parello, J. (författare)
- Vanderbilt University, TN 37235 USA
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- Polavarapu, P. L. (författare)
- Vanderbilt University, TN 37235 USA
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- Linares, Mathieu (författare)
- Linköpings universitet,Teoretisk kemi,Tekniska fakulteten
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visa färre...
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(creator_code:org_t)
- 2015
- 2015
- Engelska.
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 17:34, s. 21866-21879
- Relaterad länk:
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https://pubs.rsc.org...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- DNA B
- nucleoside
- nucleosome
- base pairing
- chemical structure
- chemistry
- circular dichroism
- electron
- quantum theory
- thermodynamics
- ultraviolet spectrophotometry
- DNA
- B-Form
- Electrons
- Models
- Molecular
- Nucleosides
- Nucleosomes
- Spectrophotometry
- Ultraviolet
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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