Salt Effects on Caffeine across Concentration Regimes
Hervø-Hansen, Stefan LU ; Polák, Jakub LU ; Tomandlová, Markéta ; Dzubiella, Joachim ; Heyda, Jan and Lund, Mikael LU
(2023)
In Journal of Physical Chemistry B
127(48).
p.10253-10265
- Abstract
Salts affect the solvation thermodynamics of molecules of all sizes; the Hofmeister series is a prime example in which different ions lead to salting-in or salting-out of aqueous proteins. Early work of Tanford led to the discovery that the solvation of molecular surface motifs is proportional to the solvent accessible surface area (SASA), and later studies have shown that the proportionality constant varies with the salt concentration and type. Using multiscale computer simulations combined with vapor-pressure osmometry on caffeine-salt solutions, we reveal that this SASA description captures a rich set of molecular driving forces in tertiary solutions at changing solute and osmolyte concentrations. Central to the theoretical work is a... (More)
Salts affect the solvation thermodynamics of molecules of all sizes; the Hofmeister series is a prime example in which different ions lead to salting-in or salting-out of aqueous proteins. Early work of Tanford led to the discovery that the solvation of molecular surface motifs is proportional to the solvent accessible surface area (SASA), and later studies have shown that the proportionality constant varies with the salt concentration and type. Using multiscale computer simulations combined with vapor-pressure osmometry on caffeine-salt solutions, we reveal that this SASA description captures a rich set of molecular driving forces in tertiary solutions at changing solute and osmolyte concentrations. Central to the theoretical work is a new potential energy function that depends on the instantaneous surface area, salt type, and concentration. Used in, e.g., Monte Carlo simulations, this allows for a highly efficient exploration of many-body interactions and the resulting thermodynamics at elevated solute and salt concentrations.
(Less)
- author
- Hervø-Hansen, Stefan
LU
; Polák, Jakub
LU
; Tomandlová, Markéta
; Dzubiella, Joachim
; Heyda, Jan
and Lund, Mikael
LU
- organization
- publishing date
- 2023-12
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Physical Chemistry B
- volume
- 127
- issue
- 48
- pages
- 13 pages
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- pmid:38058160
- scopus:85179016480
- ISSN
- 1520-6106
- DOI
- 10.1021/acs.jpcb.3c01085
- language
- English
- LU publication?
- yes
- id
- e506c030-3291-4f01-886e-4cf58186fae5
- date added to LUP
- 2024-01-03 12:18:34
- date last changed
- 2024-04-26 02:21:24
@article{e506c030-3291-4f01-886e-4cf58186fae5,
abstract = {{<p>Salts affect the solvation thermodynamics of molecules of all sizes; the Hofmeister series is a prime example in which different ions lead to salting-in or salting-out of aqueous proteins. Early work of Tanford led to the discovery that the solvation of molecular surface motifs is proportional to the solvent accessible surface area (SASA), and later studies have shown that the proportionality constant varies with the salt concentration and type. Using multiscale computer simulations combined with vapor-pressure osmometry on caffeine-salt solutions, we reveal that this SASA description captures a rich set of molecular driving forces in tertiary solutions at changing solute and osmolyte concentrations. Central to the theoretical work is a new potential energy function that depends on the instantaneous surface area, salt type, and concentration. Used in, e.g., Monte Carlo simulations, this allows for a highly efficient exploration of many-body interactions and the resulting thermodynamics at elevated solute and salt concentrations.</p>}},
author = {{Hervø-Hansen, Stefan and Polák, Jakub and Tomandlová, Markéta and Dzubiella, Joachim and Heyda, Jan and Lund, Mikael}},
issn = {{1520-6106}},
language = {{eng}},
number = {{48}},
pages = {{10253--10265}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of Physical Chemistry B}},
title = {{Salt Effects on Caffeine across Concentration Regimes}},
url = {{http://dx.doi.org/10.1021/acs.jpcb.3c01085}},
doi = {{10.1021/acs.jpcb.3c01085}},
volume = {{127}},
year = {{2023}},
}