BESSICC, a COSMO-RS based tool for in silico solvent screening of biocatalysed reactions

Paolo Braiuca, Peter Halling, I. Khaliullin, V. Švedas, L. Knapic, M. Fermeglia, L. Gardossi

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Many enzymatic reactions are near-equilibrium reactions. This often limits final yield and hence application of biocatalyzed processes in the industrial production. The most widely applied strategy to overcome this issue is solvent selection. It must be underlined that measuring the equilibrium position experimentally is a difficult and time-consuming procedure and any tool for predicting the solvent effect on the reaction equilibrium can be very valuable. The present work reports on the development of BESSICC, an algorithm to calculate the effect of medium composition on biocatalyzed reactions equilibrium. It is based on COSMO-RS calculation of activity coefficients of all the species in the reaction mixture and minimization of Gibbs free energy of the reaction. Starting from one single experimental measurement of the equilibrium position for a given biocatalyzed reaction it can predict the yield of the reaction in any other solvent or solvent mixture. Predictions are accurate, the errors of prediction are in average below 25% for the esterification of dodecanoic acid with menthol and below 65% for esterification of 1-dodecanoic acid with 1-dodecanol. The best predictions show an error well below 5%.
LanguageEnglish
Pages1864-1868
Number of pages5
JournalBiotechnology and Bioengineering
Volume109
Issue number7
DOIs
Publication statusPublished - 2012

Fingerprint

lauric acid
Computer Simulation
Screening
Esterification
Dodecanol
Menthol
Acids
Activity coefficients
Gibbs free energy
Chemical analysis

Keywords

  • silico solvent screening
  • biocatalysed reactions

Cite this

Braiuca, P., Halling, P., Khaliullin, I., Švedas, V., Knapic, L., Fermeglia, M., & Gardossi, L. (2012). BESSICC, a COSMO-RS based tool for in silico solvent screening of biocatalysed reactions. Biotechnology and Bioengineering, 109(7), 1864-1868. https://doi.org/10.1002/bit.24439
Braiuca, Paolo ; Halling, Peter ; Khaliullin, I. ; Švedas, V. ; Knapic, L. ; Fermeglia, M. ; Gardossi, L. / BESSICC, a COSMO-RS based tool for in silico solvent screening of biocatalysed reactions. In: Biotechnology and Bioengineering. 2012 ; Vol. 109, No. 7. pp. 1864-1868.
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Braiuca, P, Halling, P, Khaliullin, I, Švedas, V, Knapic, L, Fermeglia, M & Gardossi, L 2012, 'BESSICC, a COSMO-RS based tool for in silico solvent screening of biocatalysed reactions' Biotechnology and Bioengineering, vol. 109, no. 7, pp. 1864-1868. https://doi.org/10.1002/bit.24439

BESSICC, a COSMO-RS based tool for in silico solvent screening of biocatalysed reactions. / Braiuca, Paolo; Halling, Peter; Khaliullin, I.; Švedas, V.; Knapic, L.; Fermeglia, M.; Gardossi, L.

In: Biotechnology and Bioengineering, Vol. 109, No. 7, 2012, p. 1864-1868.

Research output: Contribution to journalArticle

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AU - Braiuca, Paolo

AU - Halling, Peter

AU - Khaliullin, I.

AU - Švedas, V.

AU - Knapic, L.

AU - Fermeglia, M.

AU - Gardossi, L.

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