Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations

By Tim N. Heinz, W. V. van Gunsteren, P. Hünenberger. 2001

328 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/10597425c4826af599247ff135ffb0824a8ad0ef

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Alan E. Mark
2. Sereina Riniker
3. Nathan Schmid
4. Moritz Winger
5. Andreas P. Eichenberger
6. A. Choutko
7. Wilfred F. van Gunsteren

In Materials Chemistry

1. Alan E. Mark
2. Sereina Riniker

In Physical and Theoretical Chemistry

1. Alan E. Mark
2. Sereina Riniker

Citations in the corpus

• Definition and testing of the GROMOS force-field versions 54A7 and 54B7 (2011, methodology): “To account for the influence of the dielectric medium outside the cutoff sphere of 1.4 nm, a reaction-field force based on a relative dielectric permittivity (cid:2) of 61 (Heinz et al. 2001) was added.”
• Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies (2014, unknown): “A reaction field was applied to correct for the truncation of electrostatic interactions beyond the long-range cutoff using a relative dielectric permittivity of 61 [38].”
• Validation of the 53A6 GROMOS force field (2005, unknown): “…forces to account for a homogeneous medium outside the long-range cutoff, using a relative permittivity of 61 in the lysozyme and peptide simulations in water (Heinz et al. 2001), 66 in the DNA simulation (Glättli et al. 2002b) and 17.7 in the peptide simulation in methanol (Walser et al. 2000).”