A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

By Michael W. Mahoney, W. L. Jorgensen. 2000

2,064 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/5fd5d9a84ce840be503d0c2ab1f04f66766c40cf

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In Atomic and Molecular Physics, and Optics

In Condensed Matter Physics

In Materials Chemistry

Citations in the corpus

Enhancing structure prediction and design of soluble and membrane proteins with explicit solvent-protein interactions (2017, methodology): “To efficiently construct these rotamers without having to calculate hydrogen bond energies, we used a TIP5P water model (Mahoney and Jorgensen, 2000) (i.e. characterized by explicitly represented lone electron pairs on the oxygen atom with a tetrahedral-like geometry) enabling the identification of…”
Pressure-driven water flow through carbon nanotubes: Insights from molecular dynamics simulation (2010, methodology): “The positions of the charged interactions sites and the form of the potential functions are tuned to reproduce experimentally-observed properties of bulk water and/or data from electronic structure calculations [ 36 ,37] .I n simpler water models, such as TIP3P [38], TIP4P [39], TIP5P [36], and SPC ”
Detection of Functional Modes in Protein Dynamics (2009, methodology): “The Fs21 helix and LBP were simulated with the AMBER03 [30] force field and the TIP3P water model was applied [31].”
Protein-ligand docking in the new millennium--a retrospective of 10 years in the field. (2013, methodology): “An improved description can be obtained with more sophisticated models, like the TIP4P [100] and TIP5P [101] water models.”
Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics (2003, methodology): “We calculated I(Q) reported in the Results section using 1-ns-long MD trajectories generated with the classical water models TIP4P[23] and TIP5P[24] for a liquid water model”