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

Avital Sharir-Ivry, Rajapandian Varatharaj, Avital Shurki*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Various aspects of the linear response approximation (LRA) approach were examined when calculating reaction barriers within an enzyme and its different mutants. Scaling the electrostatic interactions is shown to slightly affect the absolute values of the barriers but not the overall trend when comparing wild-type and mutants. Convergence of the overall energetics was shown to depend on the sampling. Finally, the contribution of particular residues was shown to be significant, despite its small value.

Original languageAmerican English
Pages (from-to)293-302
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume11
Issue number1
DOIs
StatePublished - 13 Jan 2015

Bibliographical note

Publisher Copyright:
© 2014 American Chemical Society.

Fingerprint

Dive into the research topics of 'Challenges within the linear response approximation when studying enzyme catalysis and effects of mutations'. Together they form a unique fingerprint.

Cite this