Virtual cell model for osmotic pressure calculation of charged biomolecules
Polimeni, Marco LU ; Pasquier, Coralie LU and Lund, Mikael LU
(2021)
In Journal of Chemical Physics
155(19).
- Abstract
The osmotic pressure of dilute electrolyte solutions containing charged macro-ions as well as counterions can be computed directly from the particle distribution via the well-known cell model. Originally derived within the Poisson-Boltzmann mean-field approximation, the cell model considers a single macro-ion centered into a cell, together with counterions needed to neutralize the total cell charge, while it neglects the phenomena due to macro-ion correlations. While extensively applied in coarse-grained Monte Carlo (MC) simulations of continuum solvent systems, the cell model, in its original formulation, neglects the macro-ion shape anisotropy and details of the surface charge distribution. In this paper, by comparing one-body and... (More)
The osmotic pressure of dilute electrolyte solutions containing charged macro-ions as well as counterions can be computed directly from the particle distribution via the well-known cell model. Originally derived within the Poisson-Boltzmann mean-field approximation, the cell model considers a single macro-ion centered into a cell, together with counterions needed to neutralize the total cell charge, while it neglects the phenomena due to macro-ion correlations. While extensively applied in coarse-grained Monte Carlo (MC) simulations of continuum solvent systems, the cell model, in its original formulation, neglects the macro-ion shape anisotropy and details of the surface charge distribution. In this paper, by comparing one-body and two-body coarse-grained MC simulations, we first establish an upper limit for the assumption of neglecting correlations between macro-ions, and second, we validate the approximation of using a non-spherical macro-ion. Next, we extend the cell model to all-atom molecular dynamics simulations and show that protein concentration-dependent osmotic pressures can be obtained by confining counterions in a virtual, spherical subspace defining the protein number density. Finally, we show the possibility of using specific interaction parameters for the protein-ion and ion-ion interactions, enabling studies of protein concentration-dependent ion-specific effects using merely a single protein molecule.
(Less)
- author
- Polimeni, Marco
LU
; Pasquier, Coralie
LU
and Lund, Mikael
LU
- organization
- publishing date
- 2021-11-21
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 155
- issue
- 19
- article number
- 194111
- pages
- 8 pages
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- scopus:85120166378
- pmid:34800960
- ISSN
- 0021-9606
- DOI
- 10.1063/5.0063717
- language
- English
- LU publication?
- yes
- additional info
- Publisher Copyright: © 2021 Author(s).
- id
- a7f0bb3d-8bb8-4259-8883-8277dfd8b83b
- date added to LUP
- 2022-01-20 10:01:35
- date last changed
- 2025-01-13 21:25:39
@article{a7f0bb3d-8bb8-4259-8883-8277dfd8b83b,
abstract = {{<p>The osmotic pressure of dilute electrolyte solutions containing charged macro-ions as well as counterions can be computed directly from the particle distribution via the well-known cell model. Originally derived within the Poisson-Boltzmann mean-field approximation, the cell model considers a single macro-ion centered into a cell, together with counterions needed to neutralize the total cell charge, while it neglects the phenomena due to macro-ion correlations. While extensively applied in coarse-grained Monte Carlo (MC) simulations of continuum solvent systems, the cell model, in its original formulation, neglects the macro-ion shape anisotropy and details of the surface charge distribution. In this paper, by comparing one-body and two-body coarse-grained MC simulations, we first establish an upper limit for the assumption of neglecting correlations between macro-ions, and second, we validate the approximation of using a non-spherical macro-ion. Next, we extend the cell model to all-atom molecular dynamics simulations and show that protein concentration-dependent osmotic pressures can be obtained by confining counterions in a virtual, spherical subspace defining the protein number density. Finally, we show the possibility of using specific interaction parameters for the protein-ion and ion-ion interactions, enabling studies of protein concentration-dependent ion-specific effects using merely a single protein molecule. </p>}},
author = {{Polimeni, Marco and Pasquier, Coralie and Lund, Mikael}},
issn = {{0021-9606}},
language = {{eng}},
month = {{11}},
number = {{19}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Virtual cell model for osmotic pressure calculation of charged biomolecules}},
url = {{http://dx.doi.org/10.1063/5.0063717}},
doi = {{10.1063/5.0063717}},
volume = {{155}},
year = {{2021}},
}