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

Journal of chemical theory and computation - 13 Jan 2015

Sharir-Ivry Avital, Varatharaj Rajapandian, Shurki Avital

Abstract excerpt

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...

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PMID: 26574227
DOI: 10.1021/ct500751f

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