Chirality of a rhodamine heterodimer linked to a DNA scaffold: an experimental and computational study

2020 ◽  
Vol 22 (14) ◽  
pp. 7516-7523
Author(s):  
P. S. Rukin ◽  
K. G. Komarova ◽  
B. Fresch ◽  
E. Collini ◽  
F. Remacle
Keyword(s):  
Circular Dichroism ◽  
Circular Dichroism Spectrum ◽  
Computational Study ◽  
Relative Orientation ◽  
Sign Sequence ◽  
Circular Dichroïsm ◽  
Dna Scaffold

The relative orientation of monomers in a rhodamine heterodimer tethered on DNA governs the sign sequence of the circular dichroism spectrum.

The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

2021 ◽  
Author(s):  
Sascha Jähnigen ◽  
Daniel Sebastiani ◽  
Rodolphe Vuilleumier
Keyword(s):  
Lactic Acid ◽  
Circular Dichroism ◽  
Computational Study ◽  
Bulk Water ◽  
Vibrational Circular Dichroism ◽  
Ab Initio Molecular Dynamics ◽  
Non Covalent Interactions ◽  
Circular Dichroïsm ◽  
Covalent Interactions

We present a computational study of vibrational circular dichroism (VCD) in solutions of (S)-lactic acid, relying on ab initio molecular dynamics (AIMD) and full solvation with bulk water. We discuss...

Theoretical simulation of the electronic circular dichroism spectrum of calicheamicin

2005 ◽  
Vol 13 (17) ◽  
pp. 5072-5079 ◽  
Author(s):  
Egidio Giorgio ◽  
Katsunori Tanaka ◽  
Weidong Ding ◽  
Girija Krishnamurthy ◽  
Keith Pitts ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Circular Dichroism Spectrum ◽  
Electronic Circular Dichroism ◽  
Theoretical Simulation ◽  
Circular Dichroïsm

Calculation of the circular dichroism spectrum of cyclo(l-tyr-l-tyr) based on a molecular dynamics simulation

1994 ◽  
Vol 49 (2) ◽  
pp. 141-152 ◽  
Author(s):  
Jörg Fleischhauer ◽  
Joachim Grötzinger ◽  
Bernd Kramer ◽  
Peter Krüger ◽  
Axel Wollmer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Circular Dichroism ◽  
Molecular Dynamics Simulation ◽  
Circular Dichroism Spectrum ◽  
Dynamics Simulation ◽  
Circular Dichroïsm
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