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research article

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

Panayiotou, C.
•
Mastrogeorgopoulos, S.
•
Ataman, M.  
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2016
Physical Chemistry Chemical Physics

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.

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Type
research article
DOI
10.1039/c6cp06281d
Web of Science ID

WOS:000390436800063

Author(s)
Panayiotou, C.
Mastrogeorgopoulos, S.
Ataman, M.  
Hadadi, N.  
Hatzimanikatis, V.  
Date Issued

2016

Publisher

Royal Soc Chemistry

Published in
Physical Chemistry Chemical Physics
Volume

18

Issue

47

Start page

32570

End page

32592

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCSB  
Available on Infoscience
January 24, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/133868
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