qPIPSA: relating enzymatic kinetic parameters and interaction fields


The simulation of metabolic networks in quantitative systems biology requires the assignment of enzymatic kinetic parameters. Experimentally determined values are often not available and therefore computational methods to estimate these parameters are needed. It is possible to use the three-dimensional structure of an enzyme to perform simulations of a reaction and derive kinetic parameters. However, this is computationally demanding and requires detailed knowledge of the enzyme mechanism. We have therefore sought to develop a general, simple and computationally efficient procedure to relate protein structural information to enzymatic kinetic parameters that allows consistency between the kinetic and structural information to be checked and estimation of kinetic constants for structurally and mechanistically similar enzymes.


Projects: HepatoSys

BMC Bioinformatics
BMC Bioinformatics 8: 373
5th Oct 2007

Razif R Gabdoulline, Matthias Stein, Rebecca C Wade

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[Rebecca Wade]

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Views: 2099
  • Created: 31st Oct 2012 at 14:14
  • Last updated: 24th Oct 2013 at 16:23

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