Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 71, 1990 - Issue 3
Submit an article Journal homepage
79
Views
56
CrossRef citations to date
0
Altmetric
Original Articles

Computer simulations of liquid water: treatment of long-range interactions

Martine Prevost Unite de Conformation des Macromolecules Biologiques, Université Libre de Bruxelles, CP 160, Avenue P. Héger, 1050, Bruxelles, Belgium
,
Daniel Van Belle Plant Genetic Systems, Université Libre de Bruxelles, CP 160, Avenue P. Héger, 1050, Bruxelles, Belgium
,
Guy Lippens Unite de Conformation des Macromolecules Biologiques, Université Libre de Bruxelles, CP 160, Avenue P. Héger, 1050, Bruxelles, Belgium
&
Shoshana Wodak Unite de Conformation des Macromolecules Biologiques, Université Libre de Bruxelles, CP 160, Avenue P. Héger, 1050, Bruxelles, Belgium
Pages 587-603 | Received 11 Jan 1990, Accepted 23 Apr 1990, Published online: 26 Oct 2007

Citations (56)

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

Subscribe to citation updates

Read on this site (7)

Martine Prévost, Francoise Jacquemotte, KeithA. Oberg, Didier Staelens, Bart Devreese & Jozef Van Beeumen. (2000) Conformational Variability of the Synthetic Peptide 129–141 of the Mouse Prion Protein. Journal of Biomolecular Structure and Dynamics 18:2, pages 237-248.
Read now
Marc Souaille & JeremyC. Smith. (1996) Molecular dynamics analysis of charge fluctuations associated with far-infrared absorption in water. Molecular Physics 87:6, pages 1333-1347.
Read now
J.C. Gil Montoro & J.L. F. Abascal. (1995) A Modulated Bulk as a Fuzzy Boundary for the Simulation of Long-Ranged Inhomogeneous Systems. Molecular Simulation 14:4-5, pages 313-329.
Read now
G. Lippens, D. Van Belle, S.J. Wodak & J. Jeener. (1993) T 1 relaxation time of water from a molecular dynamics simulation. Molecular Physics 80:6, pages 1469-1484.
Read now
Anders Wallqvist. (1993) On the Implementation of Friedman Boundary Conditions in Liquid Water Simulations. Molecular Simulation 10:1, pages 13-17.
Read now
Claude Millot & AnthonyJ. Stone. (1992) Towards an accurate intermolecular potential for water. Molecular Physics 77:3, pages 439-462.
Read now
Daniel Van Belle, Matheus Froeyen, Guy Lippens & ShoshanaJ. Wodak. (1992) Molecular dynamics simulation of polarizable water by an extended Lagrangian method. Molecular Physics 77:2, pages 239-255.
Read now

Articles from other publishers (49)

Marina P. Oliveira, Yan M. H. Gonçalves, S. Kashef Ol Gheta, Salomé R. Rieder, Bruno A. C. Horta & Philippe H. Hünenberger. (2022) Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set. Journal of Chemical Theory and Computation 18:11, pages 6757-6778.
Crossref
Alžbeta Kubincová, Sereina Riniker & Philippe H. Hünenberger. (2020) Reaction-field electrostatics in molecular dynamics simulations: development of a conservative scheme compatible with an atomic cutoff. Physical Chemistry Chemical Physics 22:45, pages 26419-26437.
Crossref
Julija Zavadlav, Siewert J. Marrink & Matej Praprotnik. (2016) Adaptive Resolution Simulation of Supramolecular Water: The Concurrent Making, Breaking, and Remaking of Water Bundles. Journal of Chemical Theory and Computation 12:8, pages 4138-4145.
Crossref
Jingwen Mo, Long Li, Jianfeng Zhou, Dongyan Xu, Baoling Huang & Zhigang Li. (2015) Fluid infiltration pressure for hydrophobic nanochannels. Physical Review E 91:3.
Crossref
Maria M. Reif & Chris Oostenbrink. (2015) Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization. Theoretical Chemistry Accounts 134:2.
Crossref
Maria M. Reif & Philippe H. Hünenberger. (2011) Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvated ions. The Journal of Chemical Physics 134:14.
Crossref
Gabriela Guevara-Carrion, Jadran Vrabec & Hans Hasse. (2011) Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation. The Journal of Chemical Physics 134:7.
Crossref
Hanning Chen, Pu Liu & Gregory A. Voth. (2010) Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials. Journal of Chemical Theory and Computation 6:10, pages 3039-3047.
Crossref
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.
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
Mika A. Kastenholz & Philippe H. Hünenberger. (2006) Development of a lattice-sum method emulating nonperiodic boundary conditions for the treatment of electrostatic interactions in molecular simulations: A continuum-electrostatics study. The Journal of Chemical Physics 124:12.
Crossref
Franci Merzel, Milan Hodošček, Dušanka Janežič & Alain Sanson. (2006) New force field for calcium binding sites in annexin–membrane complexes. Journal of Computational Chemistry 27:4, pages 446-452.
Crossref
Matej Praprotnik & Dušanka Janežič. (2005) Molecular Dynamics Integration Meets Standard Theory of Molecular Vibrations. Journal of Chemical Information and Modeling 45:6, pages 1571-1579.
Crossref
Matej Praprotnik & Dušanka Janežič. (2005) Molecular dynamics integration and molecular vibrational theory. III. The infrared spectrum of water. The Journal of Chemical Physics 122:17.
Crossref
Matej Praprotnik & Dušanka Janežič. (2005) Molecular dynamics integration and molecular vibrational theory. II. Simulation of nonlinear molecules. The Journal of Chemical Physics 122:17.
Crossref
Martine Prévost. (2004) Dynamics of water molecules buried in cavities of apolipoprotein E studied by molecular dynamics simulations and continuum electrostatic calculations. Biopolymers 75:2, pages 196-207.
Crossref
Dušanka Janežič & Matej Praprotnik. (2003) Molecular Dynamics Integration Time Step Dependence of the Split Integration Symplectic Method on System Density. Journal of Chemical Information and Computer Sciences 43:6, pages 1922-1927.
Crossref
George A. Kaminski, Richard A. Friesner & Ruhong Zhou. (2003) A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulations. Journal of Computational Chemistry 24:3, pages 267-276.
Crossref
Pekka Mark & Lennart Nilsson. (2002) Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulations. Journal of Computational Chemistry 23:13, pages 1211-1219.
Crossref
Pekka Mark & Lennart Nilsson. (2001) Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K. The Journal of Physical Chemistry A 105:43, pages 9954-9960.
Crossref
Gabriela Iurcu-Mustata, Daniel Van Belle, René Wintjens, Martine Prévost & Marianne Rooman. (2001) Role of salt bridges in homeodomains investigated by structural analyses and molecular dynamics simulations. Biopolymers 59:3, pages 145-159.
Crossref
Martine Prévost & Isabelle Ortmans. (2001) Interactions of the N-Terminal Domain of Apolipoprotein E with a Mimetic Water−Lipid Surface:  A Molecular Dynamics Study. The Journal of Physical Chemistry B 105:29, pages 7080-7086.
Crossref
Yusheng Dou, Leonid V. Zhigilei, Nicholas Winograd & Barbara J. Garrison. (2001) Explosive Boiling of Water Films Adjacent to Heated Surfaces:  A Microscopic Description. The Journal of Physical Chemistry A 105:12, pages 2748-2755.
Crossref
Jan Norberg & Lennart Nilsson. (2000) On the Truncation of Long-Range Electrostatic Interactions in DNA. Biophysical Journal 79:3, pages 1537-1553.
Crossref
Isabel Tomás-Oliveira & Shoshana J. Wodak. (1999) Thermodynamics of cavity formation in water and n -hexane using the Widom particle insertion method . The Journal of Chemical Physics 111:18, pages 8576-8587.
Crossref
Martine Prévost & Jean-Pierre Kocher. (1999) Structural characterization by computer experiments of the lipid-free LDL-receptor-binding domain of apolipoprotein E. Protein Engineering, Design and Selection 12:6, pages 475-483.
Crossref
Philippe H. Hünenberger & Wilfred F. van Gunsteren. 1999. Potential Energy Surfaces. Potential Energy Surfaces 177 214 .
Jesús Giraldo, Shoshana J Wodak & Daniel van Belle. (1998) Conformational analysis of GpA and GpAp in aqueous solution by molecular dynamics and statistical methods 1 1Edited by A. R. Fersht. Journal of Molecular Biology 283:4, pages 863-882.
Crossref
Helmut Grubm�ller & Paul Tavan. (1998) Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they?. Journal of Computational Chemistry 19:13, pages 1534-1552.
Crossref
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.
Crossref
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
Shabira Abbas, Peter Ahlström & Sture Nordholm. (1998) Estimation of the Surface Tension of Polar FluidsLong-Range Contributions. Langmuir 14:2, pages 396-406.
Crossref
Ken Bagchi, Sundaram Balasubramanian & Michael L. Klein. (1997) The effects of pressure on structural and dynamical properties of associated liquids: Molecular dynamics calculations for the extended simple point charge model of water. The Journal of Chemical Physics 107:20, pages 8561-8567.
Crossref
Thomas Simonson, Chung F. Wong & Axel T. Brünger. (1997) Classical and Quantum Simulations of Tryptophan in Solution. The Journal of Physical Chemistry A 101:10, pages 1935-1945.
Crossref
P. H. Hünenberger & W. F. van Gunsteren. 1997. Computer Simulation of Biomolecular Systems. Computer Simulation of Biomolecular Systems 3 82 .
D. Horvath, D. van Belle, G. Lippens & S. J. Wodak. (1996) Development and parametrization of continuum solvent models. I. Models based on the boundary element method. The Journal of Chemical Physics 104:17, pages 6679-6695.
Crossref
J. W. Perram & Mark A. Ratner. (1996) Simulations at conducting interfaces: Boundary conditions for electrodes and electrolytes. The Journal of Chemical Physics 104:13, pages 5174-5180.
Crossref
Scott E. Feller, Richard W. Pastor, Atipat Rojnuckarin, Stephen Bogusz & Bernard R. Brooks. (1996) Effect of Electrostatic Force Truncation on Interfacial and Transport Properties of Water. The Journal of Physical Chemistry 100:42, pages 17011-17020.
Crossref
Nishikant Sonwalkar, Sidney Yip & S. Shyam Sunder. (1995) A combined molecular dynamics and Raman spectroscopy approach for designing ice-metal interfaces. Journal of Computer-Aided Materials Design 2:2, pages 77-100.
Crossref
D. Van Belle & S.J. Wodak. (1995) Extended Lagrangian formalism applied to temperature control and electronic polarization effects in molecular dynamics simulations. Computer Physics Communications 91:1-3, pages 253-262.
Crossref
Michael Levitt, Miriam Hirshberg, Ruth Sharon & Valerie Daggett. (1995) Potential energy function and parameters for simulations of the molecular dynamics of proteins and nucleic acids in solution. Computer Physics Communications 91:1-3, pages 215-231.
Crossref
Shoshana J. Wodak, Daniel Van Belle & Martine Prévost. 1995. Computer Modelling in Molecular Biology. Computer Modelling in Molecular Biology 61 102 .
Leo Lue & Daniel Blankschtein. (1995) Application of integral equation theories to predict the structure, thermodynamics, and phase behavior of water. The Journal of Chemical Physics 102:13, pages 5427-5437.
Crossref
Lalith Perera, Ulrich Essmann & Max L. Berkowitz. (1995) Effect of the treatment of long-range forces on the dynamics of ions in aqueous solutions. The Journal of Chemical Physics 102:1, pages 450-456.
Crossref
Bjørn Kvamme. (1994) Structure and thermodynamics for some small polar interaction-site fluids. Fluid Phase Equilibria 101, pages 157-185.
Crossref
James E. Roberts & Jurgen Schnitker. (1994) How the unit cell surface charge distribution affects the energetics of ion–solvent interactions in simulations. The Journal of Chemical Physics 101:6, pages 5024-5031.
Crossref
Peter J. Steinbach & Bernard R. Brooks. (2004) New spherical‐cutoff methods for long‐range forces in macromolecular simulation. Journal of Computational Chemistry 15:7, pages 667-683.
Crossref
M. Luhmer, D. van Belle, J. Reisse, M. Odelius, J. Kowalewski & A. Laaksonen. (1993) Magnetic relaxation of xenon-131 dissolved in benzene. A study by molecular dynamics and Monte Carlo simulations. The Journal of Chemical Physics 98:2, pages 1566-1578.
Crossref
Paul E. Smith & B. Montgomery Pettitt. (1991) Peptides in ionic solutions: A comparison of the Ewald and switching function techniques. The Journal of Chemical Physics 95:11, pages 8430-8441.
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:

Order Reprints Request Corporate Permissions

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:

Request Academic Permissions

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.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.