(Q58616227)

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Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L

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Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L (English)

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Xavier Daura

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Wilfred F van Gunsteren

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3

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Wilfred F. van Gunsteren

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author name string

Alice Glättli

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1

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language of work or name

English

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publication date

8 June 2002

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published in

Journal of Chemical Physics

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volume

116

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issue

22

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page(s)

9811-9828

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cites work

Entropy calculations on a reversibly folding peptide: changes in solute free energy cannot explain folding behavior.

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Peptide folding simulations: no solvent required?

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Improved simulation of liquid water by molecular dynamics

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The missing term in effective pair potentials

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Comparison of simple potential functions for simulating liquid water

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Dynamics in liquid water, water-d2, and water-t2: a comparative simulation study

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

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Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters

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Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K

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On the temperature and pressure dependence of a range of properties of a type of water model commonly used in high-temperature protein unfolding simulations

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

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Molecular dynamics with coupling to an external bath

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Free Energies of Transfer of Trp Analogs from Chloroform to Water: Comparison of Theory and Experiment and the Importance of Adequate Treatment of Electrostatic and Internal Interactions

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Water in channel-like cavities: structure and dynamics.

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Identifiers

DOI

10.1063/1.1476316

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(Q58616227)

Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L

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