Staff Publications

Staff Publications

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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

    Full text documents are added when available. The database is updated daily and currently holds about 240,000 items, of which 72,000 in open access.

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Record number 428773
Title Computer-aided solvent screening for biocatalysis
Author(s) Abildskov, J.; Leeuwen, M.B. van; Boeriu, C.G.; Broek, L.A.M. van den
Source Journal of Molecular Catalysis. B, Enzymatic 85-86 (2013). - ISSN 1381-1177 - p. 200 - 213.
Department(s) FBR Sustainable Chemistry & Technology
Publication type Refereed Article in a scientific journal
Publication year 2013
Keyword(s) 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
Abstract 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
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