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Computational enzymology: exploring the free energy landscape of enzymatic catalysis

Grant


Scheme


  • Future Fellowships

Abstract


  • Enzymes are superb biological catalysts capable of accelerating rates of biological reactions by enormous factors. The goal of this project is to establish a suite of powerful computational methods to be used to deepen our fundamental understanding of molecular factors that define the efficiency and specificity of enzymes, the electronic and geometric nature of the transition states, and the structural and energetic determinants of large structural transitions in enzymes. Such knowledge will provide guidance to rational design of new drugs and novel catalysts.

Date/time Interval


  • 2011 - 2016

Sponsor Award Id


  • FT110100034

Local Award Id


  • 101644

Scheme


  • Future Fellowships

Abstract


  • Enzymes are superb biological catalysts capable of accelerating rates of biological reactions by enormous factors. The goal of this project is to establish a suite of powerful computational methods to be used to deepen our fundamental understanding of molecular factors that define the efficiency and specificity of enzymes, the electronic and geometric nature of the transition states, and the structural and energetic determinants of large structural transitions in enzymes. Such knowledge will provide guidance to rational design of new drugs and novel catalysts.

Date/time Interval


  • 2011 - 2016

Sponsor Award Id


  • FT110100034

Local Award Id


  • 101644