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Challenges within the linear response approximation when studying enzyme catalysis and effects of mutations

Avital Sharir-Ivry1, Rajapandian Varatharaj1, Avital Shurki1

  • 1Institute for Drug Design, School of Pharmacy, The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem , Jerusalem 91120, Israel.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary

The linear response approximation (LRA) accurately predicts trends in enzyme reaction barriers across mutants. Sampling convergence is crucial, and specific residues significantly impact energetics, even with small contributions.

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