scholarly journals Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory

2015 ◽  
Vol 17 (34) ◽  
pp. 21866-21879 ◽  
Author(s):  
Patrick Norman ◽  
Joseph Parello ◽  
Prasad L. Polavarapu ◽  
Mathieu Linares
Keyword(s):  
Circular Dichroism ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Electronic Circular Dichroism ◽  
Nucleosome Core ◽  
Nucleosome Core Particles ◽  
Nucleosomal Dna ◽  
Circular Dichroïsm ◽  
Dependent Density

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.

Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory

2000 ◽  
Vol 122 (8) ◽  
pp. 1717-1724 ◽  
Author(s):  
Filipp Furche ◽  
Reinhart Ahlrichs ◽  
Claudia Wachsmann ◽  
Edwin Weber ◽  
Adam Sobanski ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Dependent Density
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