Consistent estimation of Gibbs energy using component contributions

E Noor, HS Haraldsdóttir, R Milo… - PLoS computational …, 2013‏ - journals.plos.org
Standard Gibbs energies of reactions are increasingly being used in metabolic modeling for
applying thermodynamic constraints on reaction rates, metabolite concentrations and kinetic …

In silico cell factory design driven by comprehensive genome-scale metabolic models: Development and challenges

J Lu, X Bi, Y Liu, X Lv, J Li, G Du, L Liu - Systems Microbiology and …, 2023‏ - Springer
Genome-scale metabolic models (GEMs) have been widely used to design cell factories in
silico. However, initial flux balance analysis only considers stoichiometry and reaction …

An integrated open framework for thermodynamics of reactions that combines accuracy and coverage

E Noor, A Bar-Even, A Flamholz, Y Lubling… - …, 2012‏ - academic.oup.com
Motivation: The laws of thermodynamics describe a direct, quantitative relationship between
metabolite concentrations and reaction directionality. Despite great efforts, thermodynamic …

Estimating metabolic equilibrium constants: progress and future challenges

B Du, DC Zielinski, BO Palsson - Trends in biochemical sciences, 2018‏ - cell.com
Reaction equilibrium constants (K eq s) are key parameters that impose thermodynamic
constraints on the function of a metabolic network. An important approach for K eq …

dGPredictor: Automated fragmentation method for metabolic reaction free energy prediction and de novo pathway design

L Wang, V Upadhyay, CD Maranas - PLoS computational biology, 2021‏ - journals.plos.org
Group contribution (GC) methods are conventionally used in thermodynamics analysis of
metabolic pathways to estimate the standard Gibbs energy change (Δ r G′ o) of enzymatic …

Quantitative assignment of reaction directionality in a multicompartmental human metabolic reconstruction

HS Haraldsdóttir, I Thiele, RMT Fleming - Biophysical journal, 2012‏ - cell.com
Reaction directionality is a key constraint in the modeling of genome-scale metabolic
networks. We thermodynamically constrained reaction directionality in a multicompartmental …

How important is thermodynamics for identifying elementary flux modes?

S Peres, M Jolicœur, C Moulin, P Dague, S Schuster - PLoS One, 2017‏ - journals.plos.org
We present a method for computing thermodynamically feasible elementary flux modes
(tEFMs) using equilibrium constants without need of internal metabolite concentrations. The …

A toolbox for develo** bioinformatics software

K Rother, W Potrzebowski, T Puton… - Briefings in …, 2012‏ - academic.oup.com
Creating useful software is a major activity of many scientists, including bioinformaticians.
Nevertheless, software development in an academic setting is often unsystematic, which can …

Protocols for calculating reaction kinetics and thermodynamics

J Dolfing - … and lipid microbiology protocols: Statistics, data …, 2016‏ - Springer
Thermodynamics is central to our understanding of the ecology and physiology of microbial
ecosystems. In physiological research, thermodynamics is used to determine the …

Systematic selection of chemical fingerprint features improves the Gibbs energy prediction of biochemical reactions

M Alazmi, H Kuwahara, O Soufan, L Ding… - Bioinformatics, 2019‏ - academic.oup.com
Motivation Accurate and wide-ranging prediction of thermodynamic parameters for
biochemical reactions can facilitate deeper insights into the workings and the design of …