Computer-Aided Solvent Screening for Biocatalysis

Publication: Research - peer-reviewJournal article – Annual report year: 2013

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Computer-Aided Solvent Screening for Biocatalysis. / Abildskov, Jens; Leeuwen, M.B. van; Boeriu, C.G.; Broek, L.A.M. van den.

In: Journal of Molecular Catalysis B: Enzymatic, Vol. 85-86, 2013, p. 200-213.

Publication: Research - peer-reviewJournal article – Annual report year: 2013

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Author

Abildskov, Jens; Leeuwen, M.B. van; Boeriu, C.G.; Broek, L.A.M. van den / Computer-Aided Solvent Screening for Biocatalysis.

In: Journal of Molecular Catalysis B: Enzymatic, Vol. 85-86, 2013, p. 200-213.

Publication: Research - peer-reviewJournal article – Annual report year: 2013

Bibtex

@article{21842f19f2a34fd69a050f7df64dbb85,
title = "Computer-Aided Solvent Screening for Biocatalysis",
publisher = "Elsevier BV",
author = "Jens Abildskov and Leeuwen, {M.B. van} and C.G. Boeriu and Broek, {L.A.M. van den}",
year = "2013",
doi = "10.1016/j.molcatb.2012.09.012",
volume = "85-86",
pages = "200--213",
journal = "Journal of Molecular Catalysis B: Enzymatic",
issn = "1381-1177",

}

RIS

TY - JOUR

T1 - Computer-Aided Solvent Screening for Biocatalysis

A1 - Abildskov,Jens

A1 - Leeuwen,M.B. van

A1 - Boeriu,C.G.

A1 - Broek,L.A.M. van den

AU - Abildskov,Jens

AU - Leeuwen,M.B. van

AU - Boeriu,C.G.

AU - Broek,L.A.M. van den

PB - Elsevier BV

PY - 2013

Y1 - 2013

N2 - A computer-aided solvent screening 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.

AB - A computer-aided solvent screening 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.

KW - Solvents

KW - Screening

KW - Lipases

KW - Activity coefficients

KW - Insulin

U2 - 10.1016/j.molcatb.2012.09.012

DO - 10.1016/j.molcatb.2012.09.012

JO - Journal of Molecular Catalysis B: Enzymatic

JF - Journal of Molecular Catalysis B: Enzymatic

SN - 1381-1177

VL - 85-86

SP - 200

EP - 213

ER -