Computer-aided solvent screening for biocatalysis

J. Abildskov, M.B. van Leeuwen, C.G. Boeriu, L.A.M. van den Broek

Research output: Contribution to journalArticleAcademicpeer-review

17 Citations (Scopus)


A computer-aidedsolventscreening 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
Pages (from-to)200-213
JournalJournal of Molecular Catalysis. B, Enzymatic
Publication statusPublished - 2013


  • 2-phase partitioning bioreactor
  • vapor-liquid-equilibria
  • polycyclic aromatic-hydrocarbons
  • quantum-mechanics calculations
  • molecular-dynamics simulation
  • fluctuation solution theory
  • unifac group-contribution
  • organic-solvents
  • enzymatic-synthesis
  • therm

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