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Molecular Simulation Volume 15, 1995 - Issue 4
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Original Articles

Reaction Field Effects on the Simulated Properties of Liquid Water

Paul E. Smith Department of Physical Chemistry, Swiss Federal Institute of Technology Zürich ETH-Zentrum, 8092, Zürich, Switzerland
&
Wilfred F. van Gunsteren Department of Physical Chemistry, Swiss Federal Institute of Technology Zürich ETH-Zentrum, 8092, Zürich, Switzerland
Pages 233-245 | Received 01 Jun 1995, Accepted 01 Jun 1995, Published online: 23 Sep 2006

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Yanmei Song & Lenore L. Dai. (2010) The shear viscosities of common water models by non-equilibrium molecular dynamics simulations. Molecular Simulation 36:7-8, pages 560-567.
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RobertM. Shroll & T.P. Straatsma. (2003) Molecular Dynamics Simulations of the Goethite-water Interface. Molecular Simulation 29:1, pages 1-11.
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Roland Bürgi, Florian Läng & WilfredF. Van Gunsteren. (2001) A Comparison of Seven Fast but Approximate Methods to Compute the Free Energy of Deprotonation for Amino Acids in Aqueous Solution. Molecular Simulation 27:4, pages 215-236.
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JonathanW. Essex. (1998) The Application of the Reaction-Field Method to the Calculation of Dielectric Constants. Molecular Simulation 20:3, pages 159-178.
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Florian Müller-plathe. (1996) An All-Atom Force Field for Liquid Ethanol–Properties of Ethanol–Water Mixtures. Molecular Simulation 18:1-2, pages 133-143.
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Articles from other publishers (15)

Maria M. Reif, Vincent Kräutler, Mika A. Kastenholz, Xavier Daura & Philippe H. Hünenberger. (2009) Molecular Dynamics Simulations of a Reversibly Folding β-Heptapeptide in Methanol: Influence of the Treatment of Long-Range Electrostatic Interactions. The Journal of Physical Chemistry B 113:10, pages 3112-3128.
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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.
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Matej Praprotnik, Dušanka Janežič & Janez Mavri. (2004) Temperature Dependence of Water Vibrational Spectrum:  A Molecular Dynamics Simulation Study. The Journal of Physical Chemistry A 108:50, pages 11056-11062.
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Sofía Calero, Santiago Lago, Wilfred F. van Gunsteren & Xavier Daura. (2004) Modelling of the Complex between a 15‐Residue Peptide from mSos2 and the N‐Terminal SH3 Domain of Grb2 by Molecular‐Dynamics Simulation. Chemistry & Biodiversity 1:3, pages 505-519.
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Alice Glättli, Xavier Daura & Wilfred F. Van Gunsteren. (2003) A novel approach for designing simple point charge models for liquid water with three interaction sites. Journal of Computational Chemistry 24:9, pages 1087-1096.
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Ivan Brovchenko, Alfons Geiger & Alla Oleinikova. (2003) Multiple liquid–liquid transitions in supercooled water. The Journal of Chemical Physics 118:21, pages 9473-9476.
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Alice Glättli, Xavier Daura & Wilfred F. van Gunsteren. (2002) Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L. The Journal of Chemical Physics 116:22, pages 9811-9828.
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Roland Bürgi, Peter A. Kollman & Wilfred F. van Gunsteren. (2002) Simulating proteins at constant pH: An approach combining molecular dynamics and Monte Carlo simulation. Proteins: Structure, Function, and Bioinformatics 47:4, pages 469-480.
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Brendan W. Arbuckle & Paulette Clancy. (2002) Effects of the Ewald sum on the free energy of the extended simple point charge model for water. The Journal of Chemical Physics 116:12, pages 5090.
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Rajappa Chitra & Paul E. Smith. (2001) Properties of 2,2,2-trifluoroethanol and water mixtures. The Journal of Chemical Physics 114:1, pages 426-435.
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Rajappa Chitra & Paul E. Smith. (2000) Molecular Dynamics Simulations of the Properties of Cosolvent Solutions. The Journal of Physical Chemistry B 104:24, pages 5854-5864.
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Philippe H. Hünenberger & Wilfred F. van Gunsteren. 1999. Potential Energy Surfaces. Potential Energy Surfaces 177 214 .
David van der Spoel, Paul J. van Maaren & Herman J. C. Berendsen. (1998) A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field. The Journal of Chemical Physics 108:24, pages 10220-10230.
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Philippe H. Hünenberger & Wilfred F. van Gunsteren. (1998) Alternative schemes for the inclusion of a reaction-field correction into molecular dynamics simulations: Influence on the simulated energetic, structural, and dielectric properties of liquid water. The Journal of Chemical Physics 108:15, pages 6117-6134.
Crossref
P. H. Hünenberger & W. F. van Gunsteren. 1997. Computer Simulation of Biomolecular Systems. Computer Simulation of Biomolecular Systems 3 82 .

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