Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptides

Chirality ◽  
2016 ◽  
Vol 28 (12) ◽  
pp. 755-768 ◽  
Author(s):  
K. V. Jovan Jose ◽  
Krishnan Raghavachari
Keyword(s):  
Circular Dichroism ◽  
Optical Activity ◽  
Vibrational Circular Dichroism ◽  
Large Molecules ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products

2020 ◽  
Vol 22 (32) ◽  
pp. 18014-18024 ◽  
Author(s):  
Jonathan Bogaerts ◽  
Filip Desmet ◽  
Roy Aerts ◽  
Patrick Bultinck ◽  
Wouter Herrebout ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Activity ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
Front Line ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

Artemisinin and two of its derivatives, dihydroartemisinin and artesunate, front line drugs against malaria, were studied using Raman optical activity (ROA), vibrational circular dichroism (VCD) experiments and density functional theory (DFT) calculations.

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