Thermodynamic feasibility of reaction pathways

Research output: Contribution to conferenceConference PosterScientific

Abstract

Rising costs of fossil resources and products based thereupon has launched a large-scale interest in processing green biomass into raw materials for the chemical industry. The biorefinery uses microorganisms to convert lignocellulosic feeds into valuable platform chemicals. Yet, few organisms produce the desired intermediates and none in suitable amounts. Metabolic engineering is thus needed. The biochemical systems are, however, rich in chemical species and contain many distinct compartments, which mean that tedious and slow experimental work would be required to evaluate the molecular reaction mechanisms and their kinetic parameters. A computational approach may provide a realistic alternative. We propose a new method for analysis of biochemical pathways. The novel method uses modern thermodynamics based on multicomponent multiphase Gibbs energy minimization with kinetic constraints for assessing the thermodynamic feasibility. The calculations can be performed in an adjustable level of detail. The tool will help reduce the number of experiments needed to achieve metabolic engineering goals.
Original languageEnglish
Publication statusPublished - 2009
MoE publication typeNot Eligible
Event19th European Symposium on Computer Aided Process Engineering, ESCAPE-19 - Cracow, Poland
Duration: 14 Jun 200917 Jun 2009

Conference

Conference19th European Symposium on Computer Aided Process Engineering, ESCAPE-19
Abbreviated titleESCAPE-19
CountryPoland
CityCracow
Period14/06/0917/06/09

Fingerprint

Metabolic engineering
Thermodynamics
Gibbs free energy
Chemical industry
Kinetic parameters
Microorganisms
Raw materials
Biomass
Kinetics
Processing
Costs
Experiments

Keywords

  • Biorefineries
  • Metabolic networks
  • Gibbs energy

Cite this

Blomberg, P., & Koukkari, P. (2009). Thermodynamic feasibility of reaction pathways. Poster session presented at 19th European Symposium on Computer Aided Process Engineering, ESCAPE-19, Cracow, Poland.
Blomberg, Peter ; Koukkari, Pertti. / Thermodynamic feasibility of reaction pathways. Poster session presented at 19th European Symposium on Computer Aided Process Engineering, ESCAPE-19, Cracow, Poland.
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Blomberg, P & Koukkari, P 2009, 'Thermodynamic feasibility of reaction pathways' 19th European Symposium on Computer Aided Process Engineering, ESCAPE-19, Cracow, Poland, 14/06/09 - 17/06/09, .

Thermodynamic feasibility of reaction pathways. / Blomberg, Peter; Koukkari, Pertti.

2009. Poster session presented at 19th European Symposium on Computer Aided Process Engineering, ESCAPE-19, Cracow, Poland.

Research output: Contribution to conferenceConference PosterScientific

TY - CONF

T1 - Thermodynamic feasibility of reaction pathways

AU - Blomberg, Peter

AU - Koukkari, Pertti

PY - 2009

Y1 - 2009

N2 - Rising costs of fossil resources and products based thereupon has launched a large-scale interest in processing green biomass into raw materials for the chemical industry. The biorefinery uses microorganisms to convert lignocellulosic feeds into valuable platform chemicals. Yet, few organisms produce the desired intermediates and none in suitable amounts. Metabolic engineering is thus needed. The biochemical systems are, however, rich in chemical species and contain many distinct compartments, which mean that tedious and slow experimental work would be required to evaluate the molecular reaction mechanisms and their kinetic parameters. A computational approach may provide a realistic alternative. We propose a new method for analysis of biochemical pathways. The novel method uses modern thermodynamics based on multicomponent multiphase Gibbs energy minimization with kinetic constraints for assessing the thermodynamic feasibility. The calculations can be performed in an adjustable level of detail. The tool will help reduce the number of experiments needed to achieve metabolic engineering goals.

AB - Rising costs of fossil resources and products based thereupon has launched a large-scale interest in processing green biomass into raw materials for the chemical industry. The biorefinery uses microorganisms to convert lignocellulosic feeds into valuable platform chemicals. Yet, few organisms produce the desired intermediates and none in suitable amounts. Metabolic engineering is thus needed. The biochemical systems are, however, rich in chemical species and contain many distinct compartments, which mean that tedious and slow experimental work would be required to evaluate the molecular reaction mechanisms and their kinetic parameters. A computational approach may provide a realistic alternative. We propose a new method for analysis of biochemical pathways. The novel method uses modern thermodynamics based on multicomponent multiphase Gibbs energy minimization with kinetic constraints for assessing the thermodynamic feasibility. The calculations can be performed in an adjustable level of detail. The tool will help reduce the number of experiments needed to achieve metabolic engineering goals.

KW - Biorefineries

KW - Metabolic networks

KW - Gibbs energy

M3 - Conference Poster

ER -

Blomberg P, Koukkari P. Thermodynamic feasibility of reaction pathways. 2009. Poster session presented at 19th European Symposium on Computer Aided Process Engineering, ESCAPE-19, Cracow, Poland.