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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 112, 2014 - Issue 21
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Research Article

On the compatibility of polarisable and non-polarisable models for liquid water

Stephan Jan BachmannLaboratory of Physical Chemistry, ETH, Zürich, SwitzerlandView further author information
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Wilfred F. van GunsterenLaboratory of Physical Chemistry, ETH, Zürich, SwitzerlandCorrespondence[email protected]
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Pages 2761-2780 | Received 03 Feb 2014, Accepted 21 Mar 2014, Published online: 02 May 2014

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Ioannis N. Tsimpanogiannis, Othonas A. Moultos, Luís F. M. Franco, Marcelle B. de M. Spera, Máté Erdős & Ioannis G. Economou. (2019) Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies. Molecular Simulation 45:4-5, pages 425-453.
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Victor H. Rusu, Stephan Bachmann & Wilfred F. van Gunsteren. (2016) GROMOS polarisable model for acetone. Molecular Physics 114:6, pages 845-854.
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Stephan J. Bachmann & Wilfred F. van Gunsteren. (2015) Structural and energetic effects of the use of polarisable water to solvate proteins. Molecular Physics 113:17-18, pages 2815-2828.
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Articles from other publishers (8)

Wilfred F. Gunsteren, Xavier Daura, Patrick F. J. Fuchs, Niels Hansen, Bruno A. C. Horta, Philippe H. Hünenberger, Alan E. Mark, Maria Pechlaner, Sereina Riniker & Chris Oostenbrink. (2020) On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio‐Molecular Systems: Overview and Perspective on Issues. ChemPhysChem 22:3, pages 264-282.
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Kyeong-jun Jeong, Jesse G. McDaniel & Arun Yethiraj. (2020) A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions. The Journal of Physical Chemistry B 124:34, pages 7475-7483.
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Matthias Strauch, Anne-Marie Bonsa, Benjamin Golub, Viviane Overbeck, Dirk Michalik, Dietmar Paschek & Ralf Ludwig. (2016) Deuteron quadrupole coupling constants and reorientational correlation times in protic ionic liquids. Physical Chemistry Chemical Physics 18:27, pages 17788-17794.
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Andreas P. Eichenberger, Wei Huang, Sereina Riniker & Wilfred F. van Gunsteren. (2015) Supra-Atomic Coarse-Grained GROMOS Force Field for Aliphatic Hydrocarbons in the Liquid Phase. Journal of Chemical Theory and Computation 11:7, pages 2925-2937.
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Zhixiong Lin & Wilfred F. van Gunsteren. (2015) Effects of Polarizable Solvent Models upon the Relative Stability of an α-Helical and a β-Hairpin Structure of an Alanine Decapeptide. Journal of Chemical Theory and Computation 11:5, pages 1983-1986.
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Zhixiong Lin, Stephan J. Bachmann & Wilfred F. van Gunsteren. (2015) GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2. The Journal of Chemical Physics 142:9.
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Stephan J. Bachmann & Wilfred F. van Gunsteren. (2014) An improved simple polarisable water model for use in biomolecular simulation. The Journal of Chemical Physics 141:22.
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Stephan J. Bachmann & Wilfred F. van Gunsteren. (2014) Polarizable Model for DMSO and DMSO–Water Mixtures. The Journal of Physical Chemistry B 118:34, pages 10175-10186.
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