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BESSICC, a COSMO‐RS based tool for in silico solvent screening of biocatalyzed reactions
Author(s) -
Braiuca P.,
Khaliullin I.,
Švedas V.,
Knapic L.,
Fermeglia M.,
Halling P.J.,
Gardossi L.
Publication year - 2012
Publication title -
biotechnology and bioengineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.136
H-Index - 189
eISSN - 1097-0290
pISSN - 0006-3592
DOI - 10.1002/bit.24439
Subject(s) - solvent , yield (engineering) , chemistry , cosmo rs , gibbs free energy , chemical equilibrium , work (physics) , organic chemistry , biochemical engineering , thermodynamics , catalysis , engineering , ionic liquid , physics
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%. Biotechnol. Bioeng. 2012; 109:1864–1868. © 2012 Wiley Periodicals, Inc.