Hydrolysis of cyclic phosphates by ribonuclease A: A computational study using a simplified ab initio quantum model

The second step in the enzyme‐catalyzed hydrolysis of phosphate esters by ribonuclease A (RNase A) was studied using an ab initio quantum‐based model of the active site including constrained parts of three critical residues, His‐12, His‐119, and Lys‐41, and a small substrate. The competition between...

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Veröffentlicht in:	Journal of computational chemistry 2003-11, Vol.24 (14), p.1803-1811
Hauptverfasser:	Wladkowski, Brian D., Ostazeski, Paul, Chenoweth, Sarah, Broadwater, Steven J., Krauss, Morris
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis computational enzyme reaction Hydrolysis Mathematical Computing Molecular Conformation phosphate hydrolysis Phosphates - chemistry Phosphorylation Quantum Theory ribonuclease Ribonuclease, Pancreatic - chemistry Solvents - chemistry
Online-Zugang:	Volltext
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