Modulation of the Redox Properties of the Flavin Cofactor through Hydrogen-Bonding Interactions with the N(5) Atom:  Role of αSer254 in the Electron-Transfer Flavoprotein from the Methylotrophic Bacterium W3A1

Biochemistry ◽  
2007 ◽  
Vol 46 (9) ◽  
pp. 2289-2297 ◽  
Author(s):  
Kun-Yun Yang ◽  
Richard P. Swenson
Keyword(s):  
Electron Transfer ◽  
Hydrogen Bonding ◽  
Redox Properties ◽  
Methylotrophic Bacterium ◽  
Electron Transfer Flavoprotein ◽  
Hydrogen Bonding Interactions

The unique functional role of the C–H⋯S hydrogen bond in the substrate specificity and enzyme catalysis of type 1 methionine aminopeptidase

2016 ◽  
Vol 12 (8) ◽  
pp. 2408-2416 ◽  
Author(s):  
Ravikumar Reddi ◽  
Kiran Kumar Singarapu ◽  
Debnath Pal ◽  
Anthony Addlagatta
Keyword(s):  
Hydrogen Bonding ◽  
Enzyme Catalysis ◽  
Functional Role ◽  
Methionine Aminopeptidase ◽  
Recognition Specificity ◽  
Hydrogen Bonding Interactions ◽  
Polar Interactions ◽  
Aminopeptidase P

Unique C–H⋯S hydrogen bonding interactions allow nature to attain recognition specificity between molecular interfaces where there is no apparent scope for classical hydrogen bonding or polar interactions.

Unusual redox properties of electron-transfer flavoprotein from Methylophilus methylotrophus

Biochemistry ◽  
1989 ◽  
Vol 28 (21) ◽  
pp. 8582-8587 ◽  
Author(s):  
Colleen M. Byron ◽  
Marian T. Stankovich ◽  
Mazhar Husain ◽  
Victor L. Davidson
Keyword(s):  
Electron Transfer ◽  
Redox Properties ◽  
Methylophilus Methylotrophus ◽  
Electron Transfer Flavoprotein

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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