Journal of Theoretical & Computational Science
Open Access

Department of Bioinformatics, University of Heidelberg, Interdisciplinary Center for Scientific Computing (IWR) Im Neuenheimer Feld 205, Heidelberg, Germany

Publications

• Research Article   
  A Comprehensive Theoretical Model for the Hydrolysis Reactions of Phosphate Containing Compounds
  Author(s): Hammad Ali Hassan*, Sadaf Rani, Farooq Ahmad Kiani, Stefen Fischer, Sohaib Aslam and Abeera Sikandar
  
  Hydrolysis of phosphate containing compounds is the key chemical reaction in biology that requires the breaking of O–H bond of water and P–O bond of the substrate. Latest computations reveal two proton transfer modes from the attacking water to the phosphate containing substrate during hydrolysis, i.e., a) direct proton transfer, and b) proton relay via a mediating base. We point out that the hydrolysis mechanisms can be classified based on the sequence in which O–H and P–O bonds break, the strength of the leaving nucleophile, and the modes of proton transfer. This results into a scheme that can be used to understand two specialized catalytic strategies utilized by the enzymes to hydrolyze the P–O–X (X=P, C) linkages: 1) Enzymes lower the nucleophile strength of the leaving group to facilitate the breaking of the scissi.. View More»
  DOI: 10.35248/2376-130X.23.09.179

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