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The conformational and vibrational properties of 6-azaCytidine (6-azaC) andCytidine (Cyt) have been studied in gas phase and aqueous environment. The twomost stable conformers of each molecule have been identified and investigatedin more details. The stability order of the two most stable conformers of bothmolecules is changing going from gas phase to solution. The first solvationshell of both molecules has been studied using QM/MM-MD (QuantumMechanics/Molecular Mechanics-Molecular Dynamic) simulations. The Ramanvibrational spectra in gas phase and aqueous solution have been simulated andcompared with the available experimental data. The two molecules exhibitcertain differences reflected in their spectra as a result of structural andconformational differences.

A QM/MM molecular dynamic simulation and vibrational spectroscopic study of 6-azaCytidine and cytidine