First-principles calculations of protein circular dichroism in the near ultraviolet.

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00586e Click here for additional data file. Click here for additional data file.

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet

Vibrational structure in the near-UV circular dichroism (CD) spectra of proteins is an important source of information on protein conformation and can be exploited to study structure and folding. A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper interpretation of and insight into biophysical and simulation studies of pr...

In vitro study of drug-protein interaction using electronic absorption, fluorescence, and circular dichroism spectroscopy

In the near future, design of a new generation of drugs targeting proteins will be required. Considering the complex bond between the drug and protein, the structure and stability of the target protein should be considered. So far, a series of in vitro investigations have been conducted with the aim of predicting drug-biological medium interactions. In these studies, use of spectroscopic method...

Vacuum ultraviolet circular dichroism as an indicator of helical handedness in nucleic acids.

Calculated circular dichroism spectra are presented for double-stranded polynucleotides of regular sequences in A-RNA, A-DNA, B-DNA, and Z-DNA conformations. Quantum mechanical matrix method calculations were carried out in the near and vacuum ultraviolet regions. In the near UV, the calculated spectra agreed qualitatively with the measured spectra. However in the far and vacuum UV, the calcula...

Magnetic circular dichroism in the L2,3 x-ray fluorescence of Fe and Co

the L2,3 x-ray fluorescence spectra of magnetized Fe and CO excited by circularly polarized synchrotron radiation exhibit magnetic circular dichroism. The results are compared to the energy resolved spin polarized densities of states given by first-principles calculations.