On the challenge of exploring the evolutionary trajectory from phosphotriesterase to arylesterase using computer simulations

Journal of Physical Chemistry B

Volumn 119, Issue 8, 2015, Pages 3434-3445

  Bora, Ram Prasad ^a   Mills, Matthew J L ^b   Frushicheva, Maria P ^c   Warshel, Arieh ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b JOINT BIOENERGY INSTITUTE   (United States)

^c Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DESIGN; DESIGN FOR TESTABILITY; FREE ENERGY; QUANTUM THEORY; ZINC;

ACTIVATION BARRIERS; DIFFERENT MECHANISMS; EVOLUTIONARY TREND; FREE ENERGY SURFACE; MECHANISTIC ANALYSIS; PHOSPHOTRIESTERASES; RATIONAL OPTIMIZATION; REACTION MECHANISM;

ENZYMES;

ARYLESTERASE; CARBOXYLESTERASE; HEXANOIC ACID DERIVATIVE; ION; PARAOXON; PHOSPHATE; PHOSPHOTRIESTERASE; PROPIONIC ACID DERIVATIVE; ZINC;

CATALYSIS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROLYSIS; QUANTUM THEORY;

CAPROATES; CARBOXYLIC ESTER HYDROLASES; CATALYSIS; COMPUTER SIMULATION; HYDROLYSIS; IONS; MODELS, CHEMICAL; PARAOXON; PHOSPHATES; PHOSPHORIC TRIESTER HYDROLASES; PROPIONATES; QUANTUM THEORY; ZINC;

EID: 84923917012     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp5124025     Document Type: Article

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