Computer-Aided Solvent Screening for Biocatalysis

Publication: Research - peer-reviewJournal article – Annual report year: 2013

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A computer-aided solvent screening methodology is described and tested for biocatalytic systems composed of enzyme, essential water and substrates/products dissolved in a solvent medium, without cells. The methodology is computationally simple, using group contribution methods for calculating constrained properties related to chemical reaction equilibrium, substrate and product solubility, water solubility, boiling points, toxicity and others. Two examples are provided, covering the screening of solvents for lipase-catalyzed transesterification of octanol and inulin with vinyl laurate. Esterification of acrylic acid with octanol is also addressed. Solvents are screened and candidates identified, confirming existing experimental results. Although the examples involve lipases, the method is quite general, so there seems to be no preclusion against application to other biocatalysts.
Original languageEnglish
JournalJournal of Molecular Catalysis B: Enzymatic
Publication date2013
Volume85-86
Pages200-213
ISSN1381-1177
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 2

Keywords

  • Solvents, Screening, Lipases, Activity coefficients, Insulin
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