Computer-aided solvent screening for biocatalysis

J. Abildskov, M.B. van Leeuwen, C.G. Boeriu, L.A.M. van den Broek

Research output: Contribution to journalArticleAcademicpeer-review

14 Citations (Scopus)

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
Original languageEnglish
Pages (from-to)200-213
JournalJournal of Molecular Catalysis. B, Enzymatic
Volume85-86
DOIs
Publication statusPublished - 2013

Fingerprint

Biocatalysis
Octanols
Screening
Lipases
Lipase
Solubility
Laurates
Biocatalysts
Inulin
Water
Esterification
Boiling point
Transesterification
Substrates
Enzymes
Acrylics
Toxicity
Chemical reactions
Acids

Keywords

  • 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

Cite this

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title = "Computer-aided solvent screening for biocatalysis",
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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author = "J. Abildskov and {van Leeuwen}, M.B. and C.G. Boeriu and {van den Broek}, L.A.M.",
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Computer-aided solvent screening for biocatalysis. / Abildskov, J.; van Leeuwen, M.B.; Boeriu, C.G.; van den Broek, L.A.M.

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

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Computer-aided solvent screening for biocatalysis

AU - Abildskov, J.

AU - van Leeuwen, M.B.

AU - Boeriu, C.G.

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

PY - 2013

Y1 - 2013

N2 - 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

AB - 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

KW - 2-phase partitioning bioreactor

KW - vapor-liquid-equilibria

KW - polycyclic aromatic-hydrocarbons

KW - quantum-mechanics calculations

KW - molecular-dynamics simulation

KW - fluctuation solution theory

KW - unifac group-contribution

KW - organic-solvents

KW - enzymatic-synthesis

KW - therm

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M3 - Article

VL - 85-86

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JO - Journal of Molecular Catalysis. B, Enzymatic

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SN - 1381-1177

ER -