Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 1, Pages 293-302Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct500751f
Keywords
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Funding
- ISRAEL SCIENCE FOUNDATION [1337/13]
- Alex Grass Center for Drug Design and Synthesis of Novel Therapeutics
- Planning and Budgeting Committee (PBC) Israel
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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.
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