Quantum Mechanical/Effective Fragment Potential (QM/EFP) Study of Phosphate Monoester Aminolysis in Aqueous Solution

2009 ◽  
Vol 113 (44) ◽  
pp. 14831-14836 ◽  
Author(s):  
Dalva E. C. Ferreira ◽  
Bruno P. D. Florentino ◽  
Willian R. Rocha ◽  
Faruk Nome
Keyword(s):  
Aqueous Solution ◽  
Quantum Mechanical ◽  
Effective Fragment Potential

Quantum mechanical/effective fragment potential (QM/EFP) study of phosphate diester cleavage in aqueous solution

2014 ◽  
Vol 1043 ◽  
pp. 5-12 ◽  
Author(s):  
Dalva E.C. Ferreira ◽  
Isabel S. Boldt ◽  
Wagner B. De Almeida ◽  
Willian R. Rocha ◽  
Faruk Nome
Keyword(s):  
Aqueous Solution ◽  
Quantum Mechanical ◽  
Effective Fragment Potential ◽  
Phosphate Diester

scholarly journals Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5853
Author(s):  
Sulejman Skoko ◽  
Matteo Ambrosetti ◽  
Tommaso Giovannini ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Force Field ◽  
Absorption Spectra ◽  
Computational Study ◽  
Md Simulations ◽  
Quantum Mechanical ◽  
Hydrogen Bonding Interactions

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.

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