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BESSICC, a COSMO‐RS based tool for in silico solvent screening of biocatalyzed reactions

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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.

Document Type: Research Article


Affiliations: 1: Belozersky Institute of Physicochemical Biology, Lomonosov Moscow State University, Lenin Hills 1/73 119991 Moscow, Russia; telephone: +7-495-939-23-55;, Fax: +7-495-939-23-55 2: Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, P.le Europa 1 34127 Trieste, Italy; telephone: +39-0405583110;, Fax: +39-04052572 3: Molecular Simulation Engineering (MOSE) Laboratory, DICAMP, Università degli Studi di Trieste, Trieste, Italy 4: WestCHEM, Department of Pure and Applied Chemistry, University of Strathclyde, Glasgow, UK

Publication date: 2012-07-01

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