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QM/MM Simulation (B3LYP) of the RNase A Cleavage-Transesterification Reaction Supports a Triester A + D Associative Mechanism with an O2' H Internal Proton Transfer.

The mechanism of the backbone cleavage-transesterification step of the RNase A enzyme remains controversial even after 60 years of study. We report quantum mechanics/molecule mechanics (QM/MM) free energy calculations for two optimized reaction paths based on an analysis of all structural data and i...

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Published in:Journal of the American Chemical Society Vol. 136; no. 3; pp. 927 - 937
Main Authors: Elsässer, Brigitta, Fels, Gregor, Weare, John H.
Format: Article
Published: American Chemical Society 1/22/2014
Subjects:
Ribonuclease A
Scission (Chemistry)
Transesterification kinetics
Proton transfer reaction kinetics
Free energy (Thermodynamics)
Quantum chemistry
Nucleophilic catalysis
Online Access:View this record in EBSCOhost