DOI: 10.1063/1.1683075. Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

10.1063/1.1683075

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A re-parameterization of the standard TIP4P water model for use with Ewald techniques is introduced, providing an overall global improvement in water properties relative to several popular nonpolarizable and polarizable water potentials. Using high precision simulations, and careful application of standard analytical corrections, we show that the new TIP4P-Ew potential has a density maximum at ∼1 °C, and reproduces experimental bulk-densities and the enthalpy of vaporization, ΔHvap, from −37.5 to 127 °C at 1 atm with an absolute average error of less than 1%. Structural properties are in very good agreement with x-ray scattering intensities at temperatures between 0 and 77 °C and dynamical properties such as self-diffusion coefficient are in excellent agreement with experiment. The parameterization approach used can be easily generalized to rehabilitate any water force field using available experimental data over a range of thermodynamic points.

Bibliography

Horn, H. W., Swope, W. C., Pitera, J. W., Madura, J. D., Dick, T. J., Hura, G. L., & Head-Gordon, T. (2004). Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. The Journal of Chemical Physics, 120(20), 9665â9678.

Authors 7

Hans W. Horn (first)
William C. Swope (additional)
Jed W. Pitera (additional)
Jeffry D. Madura (additional)
Thomas J. Dick (additional)
Greg L. Hura (additional)
Teresa Head-Gordon (additional)

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See EPAPS Document No. E-JCPSA6-512415 for TIP4P-Ew supplemental material. A direct link to this document may be found in the online article’s HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps. See the EPAPS homepage for more information.
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Dates

Type	When
Created	21 years, 4 months ago (May 5, 2004, 6:06 p.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 10 p.m.)
Indexed	24 minutes ago (Sept. 6, 2025, 7:36 a.m.)
Issued	21 years, 3 months ago (May 22, 2004)
Published	21 years, 3 months ago (May 22, 2004)
Published Print	21 years, 3 months ago (May 22, 2004)

Funders 0

None

BibTeX

@article{Horn_2004, title={Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1683075}, DOI={10.1063/1.1683075}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Horn, Hans W. and Swope, William C. and Pitera, Jed W. and Madura, Jeffry D. and Dick, Thomas J. and Hura, Greg L. and Head-Gordon, Teresa}, year={2004}, month=may, pages={9665–9678} }

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