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Title: Identification and modification of dynamical regions in proteins for alteration of enzyme catalytic effect

A method for analysis, control, and manipulation for improvement of the chemical reaction rate of a protein-mediated reaction is provided. Enzymes, which typically comprise protein molecules, are very efficient catalysts that enhance chemical reaction rates by many orders of magnitude. Enzymes are widely used for a number of functions in chemical, biochemical, pharmaceutical, and other purposes. The method identifies key protein vibration modes that control the chemical reaction rate of the protein-mediated reaction, providing identification of the factors that enable the enzymes to achieve the high rate of reaction enhancement. By controlling these factors, the function of enzymes may be modulated, i.e., the activity can either be increased for faster enzyme reaction or it can be decreased when a slower enzyme is desired. This method provides an inexpensive and efficient solution by utilizing computer simulations, in combination with available experimental data, to build suitable models and investigate the enzyme activity.
Issue Date:
OSTI Identifier:
UT-Battelle, LLC (Oak Ridge, TN) ORNL
Patent Number(s):
Application Number:
Contract Number:
Resource Relation:
Patent File Date: 2011 Apr 14
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
Country of Publication:
United States

Other works cited in this record:

Network of coupled promoting motions in enzyme catalysis
journal, February 2002
  • Agarwal, P. K.; Billeter, S. R.; Rajagopalan, P. T. R.
  • Proceedings of the National Academy of Sciences, Vol. 99, Issue 5, p. 2794-2799
  • DOI: 10.1073/pnas.052005999

Identification of slow correlated motions in proteins using residual dipolar and hydrogen-bond scalar couplings
journal, September 2005
  • Bouvignies, G.; Bernado, P.; Meier, S.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 39, p. 13885-13890
  • DOI: 10.1073/pnas.0505129102

Picosecond conformational transition and equilibration of a cyclic peptide
journal, May 2003
  • Bredenbeck, J.; Helbing, J.; Sieg, A.
  • Proceedings of the National Academy of Sciences, Vol. 100, Issue 11, p. 6452-6457
  • DOI: 10.1073/pnas.1036583100

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