Jump to main content
Jump to site search

Issue 47, 2016
Previous Article Next Article

Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

Author affiliations

Abstract

The present work is part of a series of papers aiming at a thorough understanding of the thermodynamics of metabolism over a broad range of external conditions. The focus here is on the systematic study of solvation/hydration of a variety of fluids via an equation-of-state approach. This approach permits the study not only of the overall free energy, enthalpy or entropy of hydration but also their key components from cavitation, charging, and solute conformations/solvent restructuring contributions. These latter components shed light into the mechanism of hydration and contribute to our understanding of solvation phenomena at remote conditions of temperature and pressure. Hydrogen bonding is of central importance in this respect and is handled via the partial solvation parameter (PSP) approach. The developed solvation model is used for the estimation of the hydration quantities of key metabolites. The challenges and perspectives of this equation-of-state approach are critically discussed.

Graphical abstract: Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

Back to tab navigation

Publication details

The article was received on 12 Sep 2016, accepted on 14 Nov 2016 and first published on 15 Nov 2016


Article type: Paper
DOI: 10.1039/C6CP06281D
Citation: Phys. Chem. Chem. Phys., 2016,18, 32570-32592
  •   Request permissions

    Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

    C. Panayiotou, S. Mastrogeorgopoulos, M. Ataman, N. Hadadi and V. Hatzimanikatis, Phys. Chem. Chem. Phys., 2016, 18, 32570
    DOI: 10.1039/C6CP06281D

Search articles by author

Spotlight

Advertisements