Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 81, 1994 - Issue 5
60
Views
50
CrossRef citations to date
0
Altmetric
Original Articles

Computer simulations do not support Cl-Cl pairing in aqueous NaCl solution

, &
Pages 1155-1163 | Received 04 Jan 1993, Accepted 19 Jan 1993, Published online: 26 Oct 2007

Keep up to date with the latest research on this topic with citation updates for this article.

Read on this site (1)

Articles from other publishers (49)

Samuel Cajahuaringa, Leandro N. Zanotto, Sandro Rigo, Hervé Yviquel, Munir S. Skaf & Guido Araujo. (2024) Ion-Molecule Collision Cross-Section Calculations Using Trajectory Parallelization in Distributed Systems. Journal of Parallel and Distributed Computing, pages 104902.
Crossref
Samuel Cajahuaringa, Daniel L. Z. Caetano, Leandro N. Zanotto, Guido Araujo & Munir S. Skaf. (2023) MassCCS: A High-Performance Collision Cross-Section Software for Large Macromolecular Assemblies. Journal of Chemical Information and Modeling 63:11, pages 3557-3566.
Crossref
Samuel Cajahuaringa, Leandro N. Zanotto, Daniel L. Z. Caetano, Sandro Rigo, Herve Yviquel, Munir S. Skaf & Guido Araujo. (2022) Ion-Molecule Collision Cross-Section Simulation using Linked-cell and Trajectory Parallelization. Ion-Molecule Collision Cross-Section Simulation using Linked-cell and Trajectory Parallelization.
Timothy W. Marin, Ireneusz Janik, David M. Bartels & Daniel M. Chipman. (2021) Failure of molecular dynamics to provide appropriate structures for quantum mechanical description of the aqueous chloride ion charge-transfer-to-solvent ultraviolet spectrum. Physical Chemistry Chemical Physics 23:15, pages 9109-9120.
Crossref
Jirasak Wong-ekkabut & Mikko Karttunen. (2016) The good, the bad and the user in soft matter simulations. Biochimica et Biophysica Acta (BBA) - Biomembranes 1858:10, pages 2529-2538.
Crossref
David A. KöpferChen SongTim GrueneGeorge M. SheldrickUlrich ZachariaeBert L. de Groot. (2014) Ion permeation in K + channels occurs by direct Coulomb knock-on . Science 346:6207, pages 352-355.
Crossref
Christina Bergonzo, Rodrigo Galindo‐Murillo & Thomas E. CheathamIIIIII. (2013) Molecular Modeling of Nucleic Acid Structure: Electrostatics and Solvation. Current Protocols in Nucleic Acid Chemistry 55:1.
Crossref
Cheol Ho Choi, Suyong Re, Mohammad H. O. Rashid, Hui Li, Michael Feig & Yuji Sugita. (2013) Solvent Electronic Polarization Effects on Na + –Na + and Cl – –Cl – Pair Associations in Aqueous Solution . The Journal of Physical Chemistry B 117:31, pages 9273-9279.
Crossref
P. R. Smirnov. (2013) Structural parameters of the nearest surrounding of halide ions in the aqueous electrolyte solutions. Russian Journal of General Chemistry 83:8, pages 1469-1481.
Crossref
Karimeh Haghani, Khosro Khajeh, Hossein Naderi-Manesh & Bijan Ranjbar. (2012) Evidence regarding the hypothesis that the histidine–histidine contact pairs may affect protein stability. International Journal of Biological Macromolecules 50:4, pages 1040-1047.
Crossref
Boris Ni & Andrij Baumketner. (2011) Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics. Journal of Molecular Modeling 17:11, pages 2883-2893.
Crossref
Anna Balcerzyk, Uli Schmidhammer, Abdel Karim El Omar, Pierre Jeunesse, Jean-Philippe Larbre & Mehran Mostafavi. (2011) Picosecond Pulse Radiolysis of Direct and Indirect Radiolytic Effects in Highly Concentrated Halide Aqueous Solutions. The Journal of Physical Chemistry A 115:33, pages 9151-9159.
Crossref
Maria M. Reif & Philippe H. Hünenberger. (2011) Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water. The Journal of Chemical Physics 134:14.
Crossref
Yuchun Lin, Andrij Baumketner, Wei Song, Shaozhong Deng, Donald Jacobs & Wei Cai. (2011) Ionic solvation studied by image-charge reaction field method. The Journal of Chemical Physics 134:4.
Crossref
Andrij Baumketner. (2009) Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics. The Journal of Chemical Physics 130:10.
Crossref
B. Gu, F. S. Zhang, Z. P. Wang & H. Y. Zhou. (2008) The solvation of NaCl in model water with different hydrogen bond strength. The Journal of Chemical Physics 129:18.
Crossref
In Suk Joung & Thomas E. CheathamIIIIII. (2008) Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations. The Journal of Physical Chemistry B 112:30, pages 9020-9041.
Crossref
Christophe Chipot, Alan E. Mark, Vijay S. Pande & Thomas Simonson. 2007. Free Energy Calculations. Free Energy Calculations 463 501 .
Samuel J. Keasler, Ricky B. Nellas & Bin Chen. (2006) Water mediated attraction between repulsive ions: A cluster-based simulation approach. The Journal of Chemical Physics 125:14.
Crossref
Mario G. Campo. (2006) Molecular dynamics simulation of glycine zwitterion in aqueous solution. The Journal of Chemical Physics 125:11, pages 114511.
Crossref
Mika A. Kastenholz & Philippe H. Hünenberger. (2006) Computation of methodology-independent ionic solvation free energies from molecular simulations. II. The hydration free energy of the sodium cation. The Journal of Chemical Physics 124:22.
Crossref
Sergei Gavryushov & Per Linse. (2006) Effective Interaction Potentials for Alkali and Alkaline Earth Metal Ions in SPC/E Water and Prediction of Mean Ion Activity Coefficients. The Journal of Physical Chemistry B 110:22, pages 10878-10887.
Crossref
Tim N. Heinz & Philippe H. Hünenberger. (2005) Combining the lattice-sum and reaction-field approaches for evaluating long-range electrostatic interactions in molecular simulations. The Journal of Chemical Physics 123:3.
Crossref
Sergio A. Hassan. (2004) Intermolecular Potentials of Mean Force of Amino Acid Side Chain Interactions in Aqueous Medium. The Journal of Physical Chemistry B 108:50, pages 19501-19509.
Crossref
Michael Patra & Mikko Karttunen. (2004) Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties. Journal of Computational Chemistry 25:5, pages 678-689.
Crossref
Zhigang Zhang & Zhenhao Duan. (2004) Lithium chloride ionic association in dilute aqueous solution: a constrained molecular dynamics study. Chemical Physics 297:1-3, pages 221-233.
Crossref
Hiroyuki Shinto, Shintaro Morisada & Ko Higashitani. (2004) A Reexamination of Mean Force Potentials for the Constituent Ion Pairs of Tetramethylammonium Chloride in Water. JOURNAL OF CHEMICAL ENGINEERING OF JAPAN 37:11, pages 1345-1356.
Crossref
J. H. Walther, T. Werder, R. L. Jaffe, P. Gonnet, M. Bergdorf, U. Zimmerli & P. Koumoutsakos. (2004) Water–carbon interactions III: The influence of surface and fluid impurities. Phys. Chem. Chem. Phys. 6:8, pages 1988-1995.
Crossref
Mika A. Kastenholz & Philippe H. Hünenberger. (2003) Influence of Artificial Periodicity and Ionic Strength in Molecular Dynamics Simulations of Charged Biomolecules Employing Lattice-Sum Methods. The Journal of Physical Chemistry B 108:2, pages 774-788.
Crossref
Michael Bergdorf, Christine Peter & Philippe H. Hünenberger. (2003) Influence of cut-off truncation and artificial periodicity of electrostatic interactions in molecular simulations of solvated ions: A continuum electrostatics study. The Journal of Chemical Physics 119:17, pages 9129-9144.
Crossref
Artëm Masunov & Themis Lazaridis. (2003) Potentials of Mean Force between Ionizable Amino Acid Side Chains in Water. Journal of the American Chemical Society 125:7, pages 1722-1730.
Crossref
Marcos Villarreal & Guillermo Montich. (2009) Energetic and entropic contributions to the interactions between like‐charged groups in cationic peptides: A molecular dynamics simulation study. Protein Science 11:8, pages 2001-2009.
Crossref
Markus A. Lill & Volkhard Helms. (2001) Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD). The Journal of Chemical Physics 115:17, pages 7993-8005.
Crossref
Thomas E. CheathamIIIIII, Bernard R. Brooks & Peter A. Kollman. (2001) Molecular Modeling of Nucleic Acid Structure: Electrostatics and Solvation. Current Protocols in Nucleic Acid Chemistry 5:1.
Crossref
J. Martı́ & F. S. Csajka. (2000) The aqueous solvation of sodium chloride: A Monte Carlo transition path sampling study. The Journal of Chemical Physics 113:3, pages 1154-1161.
Crossref
Takashi Imai, Masahiro Kinoshita & Fumio Hirata. (2000) Salt Effect on Stability and Solvation Structure of Peptide: An Integral Equation Study. Bulletin of the Chemical Society of Japan 73:5, pages 1113-1122.
Crossref
Wolfgang Weber, Philippe H. Hünenberger & J. Andrew McCammon. (2000) Molecular Dynamics Simulations of a Polyalanine Octapeptide under Ewald Boundary Conditions:  Influence of Artificial Periodicity on Peptide Conformation. The Journal of Physical Chemistry B 104:15, pages 3668-3675.
Crossref
Alfredo P Carvalho, M.Natália D.S Cordeiro & José A.N.F Gomes. (1999) Influence of interionic separation in electron transfer reactions. Journal of Molecular Structure: THEOCHEM 488:1-3, pages 169-178.
Crossref
P.H. Hünenberger & J.A. McCammon. (1999) Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study. Biophysical Chemistry 78:1-2, pages 69-88.
Crossref
Ronald M. LevyEmilio Gallicchio. (1998) COMPUTER SIMULATIONS WITH EXPLICIT SOLVENT: Recent Progress in the Thermodynamic Decomposition of Free Energies and in Modeling Electrostatic Effects. Annual Review of Physical Chemistry 49:1, pages 531-567.
Crossref
L. Troxler, J. M. Harrowfield & G. Wipff. (1998) Do Picrate Anions Attract Each Other in Solution? Molecular Dynamics Simulations in Water and in Acetonitrile Solutions. The Journal of Physical Chemistry A 102:34, pages 6821-6830.
Crossref
Jean-Christophe Soetens, Claude Millot, Christophe Chipot, Georg Jansen, János G. Ángyán & Bernard Maigret. (1997) Effect of Polarizability on the Potential of Mean Force of Two Cations. The Guanidinium−Guanidinium Ion Pair in Water. The Journal of Physical Chemistry B 101:50, pages 10910-10917.
Crossref
Lawrence R. Pratt, Gregory J. Tawa, Gerhard Hummer, Angel E. Garc�a & Steven A. Corcelli. (1997) Boundary integral methods for the Poisson equation of continuum dielectric solvation models. International Journal of Quantum Chemistry 64:1, pages 121-141.
Crossref
Gabriela S. Del Buono, Francisco E. Figueirido & Ronald M. Levy. (1996) Dielectric response of solvent surrounding an ion pair: Ewald potential versus spherical truncation. Chemical Physics Letters 263:3-4, pages 521-529.
Crossref
Alexander P. Lyubartsev & Aatto Laaksonen. (1996) Concentration Effects in Aqueous NaCl Solutions. A Molecular Dynamics Simulation. The Journal of Physical Chemistry 100:40, pages 16410-16418.
Crossref
H. Resat, M. Mezei & J. A. McCammon. (1996) Use of the Grand Canonical Ensemble in Potential of Mean Force Calculations. The Journal of Physical Chemistry 100:4, pages 1426-1433.
Crossref
Alexander P. Lyubartsev & Aatto Laaksonen. (1995) Calculation of effective interaction potentials from radial distribution functions: A reverse Monte Carlo approach. Physical Review E 52:4, pages 3730-3737.
Crossref
Richard A. Friedman & Mihaly Mezei. (1995) The potentials of mean force of sodium chloride and sodium dimethylphosphate in water: An application of adaptive umbrella sampling. The Journal of Chemical Physics 102:1, pages 419-426.
Crossref
Lawrence R. Pratt, Gerhard Hummer & Angel E. Garcia´. (1994) Ion pair potentials-of-mean-force in water. Biophysical Chemistry 51:2-3, pages 147-165.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.