scholarly journals Understanding thio-effects in simple phosphoryl systems: role of solvent effects and nucleophile charge

2015 ◽  
Vol 13 (19) ◽  
pp. 5391-5398 ◽  
Author(s):  
Alexandra T. P. Carvalho ◽  
AnnMarie C. O'Donoghue ◽  
David R. W. Hodgson ◽  
Shina C. L. Kamerlin
Keyword(s):  
Quantum Chemical Calculations ◽  
Solvent Effects ◽  
Quantum Chemical ◽  
Hydrolysis Of ◽  
Role Of Solvent

Detailed quantum chemical calculations provide insight on the origin of large differences in experimental thio-effects for the hydrolysis of (thio)phosphodichloridates by water and hydroxide nucleophiles.

scholarly journals Role of redox-inactive metals in controlling the redox potential of heterometallic manganese–oxido clusters

2021 ◽  
Author(s):  
Keisuke Saito ◽  
Minesato Nakagawa ◽  
Manoj Mandal ◽  
Hiroshi Ishikita
Keyword(s):  
Photosystem Ii ◽  
Redox Potential ◽  
Quantum Chemical Calculations ◽  
Catalytic Reaction ◽  
Quantum Chemical ◽  
Ionic Radius ◽  
Redox Potentials ◽  
Oxygen Evolving ◽  
Highest Occupied Molecular Orbitals

AbstractPhotosystem II (PSII) contains Ca2+, which is essential to the oxygen-evolving activity of the catalytic Mn4CaO5 complex. Replacement of Ca2+ with other redox-inactive metals results in a loss/decrease of oxygen-evolving activity. To investigate the role of Ca2+ in this catalytic reaction, we investigate artificial Mn3[M]O2 clusters redox-inactive metals  [M] ([M]  = Mg2+, Ca2+, Zn2+, Sr2+, and Y3+), which were synthesized by Tsui et al. (Nat Chem 5:293, 2013). The experimentally measured redox potentials (Em) of these clusters are best described by the energy of their highest occupied molecular orbitals. Quantum chemical calculations showed that the valence of metals predominantly affects Em(MnIII/IV), whereas the ionic radius of metals affects Em(MnIII/IV) only slightly.

scholarly journals Competition between excited state proton and OH− transport via a short water wire: solvent effects open the gate

2014 ◽  
Vol 16 (26) ◽  
pp. 13047-13051 ◽  
Author(s):  
Gül Bekçioğlu ◽  
Christoph Allolio ◽  
Maria Ekimova ◽  
Erik T. J. Nibbering ◽  
Daniel Sebastiani
Keyword(s):  
Excited State ◽  
Exchange Reaction ◽  
Quantum Chemical Calculations ◽  
Solvent Effects ◽  
Quantum Chemical ◽  
Proton Exchange ◽  
Acid Base

We investigate the acid–base proton exchange reaction in a microsolvated bifunctional chromophore by means of quantum chemical calculations.

Consequences of Mg2+ binding on the geometry and stability of RNA base pairs

2018 ◽  
Vol 20 (34) ◽  
pp. 21934-21948 ◽  
Author(s):  
Antarip Halder ◽  
Rohit Roy ◽  
Dhananjay Bhattacharyya ◽  
Abhijit Mitra
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Base Pairs

Quantum chemical calculations reveal the role of magnesium in stabilizing the geometries of intrinsically unstable RNA base pairs.

scholarly journals The verticillenes. Pivotal intermediates in the biosynthesis of the taxanes and the phomactins

2019 ◽  
Vol 36 (1) ◽  
pp. 108-121 ◽  
Author(s):  
Matthew J. Palframan ◽  
Gerald Pattenden
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical

Recent enzymatic studies, quantum chemical calculations and biomimetic conversions consolidate the role of verticillenes in the biosynthesis of taxanes and phomactins.

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