Thermodynamically Consistent Force Field for Coarse-Grained Modeling of Aqueous Electrolyte Solution

The Journal of Physical Chemistry. B
Carlos Nieto-Draghi, Bernard Rousseau

Abstract

We propose a thermodynamically consistent methodology to parameterize interactions between charged particles inside the dissipative particle dynamics (DPD) formalism. We used osmotic pressure experimental data as a function of the salinity in order to optimize the interaction parameters. Results for NaCl aqueous solution show that both mean osmotic and activity coefficients of individual ions allowed the determination of Na+-water, Cl--water, and Na+-Cl- DPD repulsion parameters. A simple linear relationship between the hydration-free energies of ions and the ion-water repulsion parameters that allows the parameterization of the complete series of halide and alkaline ions is proposed. Two strategies have been used to obtain the anion-cation interaction parameters for halide and alkaline ions. In the first one, the parameters are obtained based on the numerical optimization of the anion-cation repulsion parameter with respect to the experimental osmotic pressure data (with mean average deviations <4%). Second, we propose a predictive approach based on the free-energy difference of hydration energies of anions and cations in the spirit of the law of matching water affinities [with a mean absolute relative deviation of about 13%, ...Continue Reading

References

Feb 24, 2006·The Journal of Physical Chemistry. B·Guillaume Lamoureux, Benoît Roux
Apr 13, 2006·Chemical Reviews·Pavel Jungwirth, Douglas J Tobias
Dec 21, 2006·The Journal of Chemical Physics·Minerva González-MelchorJosé Alejandre
Jun 16, 2007·The Journal of Physical Chemistry. B·Siewert J MarrinkAlex H de Vries
Jul 3, 2008·The Journal of Physical Chemistry. B·In Suk Joung, Thomas E Cheatham
Apr 2, 2009·The Journal of Chemical Physics·Dominik HorinekRoland R Netz
Mar 20, 2010·Journal of Chemical Theory and Computation·Haibo YuBenoît Roux
Dec 15, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Alexandre P dos Santos, Yan Levin
Mar 27, 2012·The Journal of Chemical Physics·Sami TaziMathieu Salanne
Sep 14, 2013·The Journal of Chemical Physics·W G Noid
Jun 10, 2014·Journal of Colloid and Interface Science·Radomir I Slavchov, Tatyana V Peshkova
Dec 9, 2014·The Journal of Physical Chemistry. B·Akansha Saxena, Angel E García
Feb 2, 2015·The Journal of Chemical Physics·Zoltan Mester, Athanassios Z Panagiotopoulos
Nov 18, 2015·Journal of Chemical Theory and Computation·Makha NdaoPatrice Malfreyt
Nov 18, 2015·Journal of Chemical Theory and Computation·Tristan Bereau, Kurt Kremer
May 13, 2014·Journal of Chemical Theory and Computation·Jean-Claude NeytPatrice Malfreyt
Apr 24, 2017·The Journal of Chemical Physics·Pep Español, Patrick B Warren
May 17, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mathieu SalanneBenjamin Rotenberg
Aug 18, 2017·The Journal of Physical Chemistry. B·Marat AndreevJack F Douglas
Feb 6, 2018·Journal of Chemical Theory and Computation·Jörg Sauter, Andrea Grafmüller
Mar 24, 2018·Journal of Chemical Theory and Computation·Richard L AndersonPatrick B Warren
Apr 4, 2018·The Journal of Physical Chemistry. B·Marat AndreevJack F Douglas
Jun 16, 2018·Journal of Chemical Theory and Computation·David SteinmetzCarlos Nieto-Draghi
Sep 6, 2018·Journal of Chemical Theory and Computation·Delin SunAlexander D MacKerell

❮ Previous
Next ❯

Citations

Feb 4, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Igor M Telles, Alexandre P Dos Santos
Jun 17, 2020·Journal of Chemical Theory and Computation·Breanndan O ConchuirThomas J Peters

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.