Advancements in Machine Learning Predicting Activation and Gibbs Free Energies in Chemical Reactions
Sign Up to like & getrecommendations! Published in 2025 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.70036
Abstract: Machine learning has revolutionized computational chemistry by improving the accuracy of predicting thermodynamic and kinetic properties like activation energies and Gibbs free energies, accelerating materials discovery and optimizing reaction conditions in both academic and industrial… read more here.
Keywords: chemistry; free energies; activation; machine learning ... See more keywords
Gibbs free energy of protein-protein interactions correlates with ATP production in cancer cells.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of biological physics"
DOI: 10.1007/s10867-019-09537-1
Abstract: In this paper, we analyze several cancer cell types from two seemingly independent angles: (a) the over-expression of various proteins participating in protein-protein interaction networks and (b) a metabolic shift from oxidative phosphorylation to glycolysis.… read more here.
Keywords: protein; gibbs free; protein protein; cancer ... See more keywords
Learning on chemical equilibrium shift assessment for membrane reactors using Gibbs free energy minimization method
Sign Up to like & getrecommendations! Published in 2018 at "Education for Chemical Engineers"
DOI: 10.1016/j.ece.2017.10.003
Abstract: Abstract This work presents how to deal with calculations of equilibrium shift in a membrane reactor using Gibbs free energy minimization method. Students are required to use the thermodynamic relations, stoichiometric table for membrane-assisted process,… read more here.
Keywords: gibbs free; membrane; equilibrium shift; using gibbs ... See more keywords
Predictions of solvation Gibbs free energies with COSMO-SAC approaches
Sign Up to like & getrecommendations! Published in 2020 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2020.112614
Abstract: Abstract The modelling of a detailed kinetics mechanism in the liquid phase is still not well understood, and the description of solvent effect on reaction rates remains a challenge. Green and co-workers proposed an approach… read more here.
Keywords: solvation; predictions solvation; free energies; gibbs free ... See more keywords
Comparative study of viscosity, diffusion coefficient, thermal conductivity and Gibbs free energy for binary liquid mixtures at varying temperatures
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.115858
Abstract: Abstract Comparative evaluation of useful transport properties (viscosity, thermal conductivity, diffusion coefficient) and Gibbs free energy has been carried out at 298.15 K and 323.15 K. Fourteen different approaches have been employed to compute the viscosity coefficient… read more here.
Keywords: coefficient; gibbs free; diffusion coefficient; thermal conductivity ... See more keywords
Thermodynamic Estimate of the Number of Solvent Molecules Displaced by a Solute Molecule for Enthalpy-Driven Adsorption: Phenobarbital and Activated Carbons as the Model System.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of pharmaceutical sciences"
DOI: 10.1016/j.xphs.2017.11.017
Abstract: A Modified Crisp Equation, describing the differential Gibbs free energy of the adsorption process, is being proposed, which considers multiple sites available on the surface for adsorption and their relative fractions. The differential Gibbs free… read more here.
Keywords: adsorption; molecule; number solvent; gibbs free ... See more keywords
Probing Universal Protein Dynamics Using Hydrogen-Deuterium Exchange Mass Spectrometry-Derived Residue-Level Gibbs Free Energy.
Sign Up to like & getrecommendations! Published in 2021 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.1c02155
Abstract: Hydrogen-deuterium exchange mass spectrometry (HDX-MS) is a powerful technique to monitor protein intrinsic dynamics. The technique provides high-resolution information on how protein intrinsic dynamics are altered in response to biological signals, such as ligand binding,… read more here.
Keywords: protein; mass spectrometry; exchange mass; gibbs free ... See more keywords
Gibbs Free-Energy Gradient along the Path of Glucose Transport through Human Glucose Transporter 3
Sign Up to like & getrecommendations! Published in 2018 at "ACS Chemical Neuroscience"
DOI: 10.1021/acschemneuro.8b00223
Abstract: Fourteen glucose transporters (GLUTs) play essential roles in human physiology by facilitating glucose diffusion across the cell membrane. Due to its central role in the energy metabolism of the central nervous system, GLUT3 has been… read more here.
Keywords: energy gradient; energy; kcal mol; gibbs free ... See more keywords
Ion diffusion retarded by diverging chemical susceptibility
Sign Up to like & getrecommendations! Published in 2024 at "Nature Communications"
DOI: 10.1038/s41467-024-50213-3
Abstract: For first-order phase transitions, the second derivatives of Gibbs free energy (specific heat and compressibility) diverge at the transition point, resulting in an effect known as super-elasticity along the pressure axis, or super-thermicity along the… read more here.
Keywords: chemical; energy; susceptibility; transition ... See more keywords
Fluorescence correlation spectroscopy reveals a cooperative unfolding of monomeric amyloid-β 42 with a low Gibbs free energy
Sign Up to like & getrecommendations! Published in 2017 at "Scientific Reports"
DOI: 10.1038/s41598-017-02410-y
Abstract: The amyloid-beta peptide (Aβ) plays a major role in the progression of Alzheimer’s disease. Due to its high toxicity, the 42 amino acid long isoform Aβ42 has become of considerable interest. The Aβ42 monomer is… read more here.
Keywords: correlation spectroscopy; gibbs free; fluorescence correlation; cooperative unfolding ... See more keywords
Nucleation rate and Gibbs free energy of nucleation of APIs, large molecule, amino acid and inorganic materials in solution at different cooling rates
Sign Up to like & getrecommendations! Published in 2025 at "CrystEngComm"
DOI: 10.1039/d5ce00467e
Abstract: We propose a new mathematical model based on the classical nucleation theory to predict the nucleation rate, kinetic constant, and Gibbs free energy of nucleation using metastable zone width (MSZW)... read more here.
Keywords: nucleation; free energy; energy nucleation; nucleation rate ... See more keywords