Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces.

Plotnikov, Nikolay V

Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces. [electronic resource] - The journal of physical chemistry. B Oct 2013 - 12807-19 p. digital

Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.

1520-5207

10.1021/jp4020146 doi


Esters
Hydrolysis
Ions--chemistry
Kinetics
Magnesium--chemistry
Models, Molecular
Phosphates--chemistry
Quantum Theory
Solutions--chemistry
Surface Properties
Thermodynamics
Water--chemistry