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Interpretation of pH-activity Profiles for Acid-Base Catalysis from Molecular Simulations

The measurement of reaction rate as a function of pH provides essential information about mechanism. These rates are sensitive to the pK(a) values of amino acids directly involved in catalysis that are often shifted by the enzyme active site environment. Experimentally observed pH-rate profiles are...

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Bibliographic Details
Published in:Biochemistry
Main Authors: Dissanayake, Thakshila, Swails, Jason, Harris, Michael E., Roitberg, Adrian E., York, Darrin M.
Format: Artigo
Language:Inglês
Published: 2015
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC4441796/
https://ncbi.nlm.nih.gov/pubmed/25615525
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/bi5012833
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