Literature DB >> 16712122

Modeling multibody effects in ionic solutions with a concentration dependent dielectric permittivity.

Berk Hess1, Christian Holm, Nico van der Vegt.   

Abstract

We report a new strategy to parametrize effective ion-ion potentials for implicit solvent simulations of charged systems. The effective potential includes a pair term and a Coulomb term that by means of a concentration dependent dielectric permittivity takes into account multibody effects. We demonstrate that this approach allows us to accurately reproduce the solution osmotic properties and the ion coordination up to concentrations of 2.8 M aqueous NaCl.

Entities:  

Year:  2006        PMID: 16712122     DOI: 10.1103/PhysRevLett.96.147801

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  10 in total

1.  Structural and technical details of the Kirkwood-Buff integrals from the optimization of ionic force fields: focus on fluorides.

Authors:  M Fyta
Journal:  Eur Phys J E Soft Matter       Date:  2012-03-22       Impact factor: 1.890

2.  Theory for the three-dimensional Mercedes-Benz model of water.

Authors:  Alan Bizjak; Tomaz Urbic; Vojko Vlachy; Ken A Dill
Journal:  J Chem Phys       Date:  2009-11-21       Impact factor: 3.488

3.  The "sugar" coarse-grained DNA model.

Authors:  N A Kovaleva; I P Koroleva Kikot; M A Mazo; E A Zubova
Journal:  J Mol Model       Date:  2017-02-09       Impact factor: 1.810

4.  Many-body effect in ion binding to RNA.

Authors:  Yuhong Zhu; Shi-Jie Chen
Journal:  J Chem Phys       Date:  2014-08-07       Impact factor: 3.488

5.  Strong attractions and repulsions mediated by monovalent salts.

Authors:  Yaohua Li; Martin Girard; Meng Shen; Jaime Andres Millan; Monica Olvera de la Cruz
Journal:  Proc Natl Acad Sci U S A       Date:  2017-10-23       Impact factor: 11.205

6.  Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field.

Authors:  Yun Luo; Wei Jiang; Haibo Yu; Alexander D MacKerell; Benoit Roux
Journal:  Faraday Discuss       Date:  2013       Impact factor: 4.008

7.  Ion pairing in molecular simulations of aqueous alkali halide solutions.

Authors:  Christopher J Fennell; Alan Bizjak; Vojko Vlachy; Ken A Dill
Journal:  J Phys Chem B       Date:  2009-05-14       Impact factor: 2.991

8.  Ionic structure around polarizable metal nanoparticles in aqueous electrolytes.

Authors:  Bendix Petersen; Rafael Roa; Joachim Dzubiella; Matej Kanduč
Journal:  Soft Matter       Date:  2018-05-23       Impact factor: 3.679

9.  PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations.

Authors:  Pedro A Sánchez; Martin Vögele; Jens Smiatek; Baofu Qiao; Marcello Sega; Christian Holm
Journal:  Molecules       Date:  2020-04-17       Impact factor: 4.411

10.  Using interpolation for fast and accurate calculation of ion-ion interactions.

Authors:  Miha Lukšič; Christopher J Fennell; Ken A Dill
Journal:  J Phys Chem B       Date:  2014-03-25       Impact factor: 2.991

  10 in total

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