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

Journal of Physical Chemistry B

Volumn 117, Issue 42, 2013, Pages 12807-12819

  Plotnikov, Nikolay V ^a   Prasad, B Ram ^a   Chakrabarty, Suman ^b   Chu, Zhen T ^a   Warshel, Arieh ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b NATIONAL CHEMICAL LABORATORY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; HYDROLYSIS;

ACTIVATION BARRIERS; ENERGY MINIMIZATION; FREE ENERGY SURFACE; FREE-ENERGY CALCULATIONS; IMPLICIT SOLVENT MODEL; MECHANISTIC MODELING; PHOSPHATE MONOESTERS; SYSTEMATIC EVALUATION;

FREE ENERGY;

ESTER; ION; MAGNESIUM; PHOSPHATE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROLYSIS; KINETICS; QUANTUM THEORY; SOLUTION AND SOLUBILITY; SURFACE PROPERTY; THERMODYNAMICS;

ESTERS; HYDROLYSIS; IONS; KINETICS; MAGNESIUM; MODELS, MOLECULAR; PHOSPHATES; QUANTUM THEORY; SOLUTIONS; SURFACE PROPERTIES; THERMODYNAMICS; WATER;

EID: 84886650408     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp4020146     Document Type: Article

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