The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
Abstract
A polarizable potential function for the hydration of alkali and halide ions is developed on the basis of the recent SWM4-DP water model [Lamoureux, G.; MacKerell, A. D., Jr.; Roux, B. J. Chem. Phys. 2003, 119, 5185]. Induced polarization is incorporated using classical Drude oscillators that are treated as auxiliary dynamical degrees of freedom. The ions are represented as polarizable Lennard-Jones centers, whose parameters are optimized to reproduce the binding energies of gas-phase monohydrates and the hydration free energies in the bulk liquid. Systematic exploration of the parameters shows that the monohydrate binding energies can be consistent with a unique hydration free energy scale if the computed hydration free energies incorporate the contribution from the air/water interfacial electrostatic potential (-540 mV for SWM4-DP). The final model, which can satisfyingly reproduce both gas and bulk-phase properties, corresponds to an absolute scale in which the intrinsic hydration free energy of the proton is -247 kcal/mol.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Thermodynamics of Ion Hydration as a Measure of Effective Dielectric Properties of Water
Noyes, R. M. (1962) · Journal of the American Chemical Society · doi:10.1021/ja00863a002 · Cited by 456
An experimental determination of absolute half-cell emf’s and single ion free energies of solvation
Gomer, R., & Tryson, G. (1977) · The Journal of Chemical Physics · doi:10.1063/1.433746 · Cited by 299
The thermodynamics of solvation of ions. Part 2.—The enthalpy of hydration at 298.15 K
Marcus, Y. (1987) · Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases · doi:10.1039/f19878300339 · Cited by 247
Cited by
Kelly, C. P., Cramer, C. J., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp063552y · Cited by 1,019
Revised AMBER Parameters for Bioorganic Phosphates
Steinbrecher, T., Latzer, J., & Case, D. A. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300613v · Cited by 263
Accurate Determination of Ion Polarizabilities in Aqueous Solutions
Li, M., Zhuang, B., Lu, Y., Wang, Z.-G., & An, L. (2017) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.7b04111 · Cited by 53
Guellec, J., Elbahnsi, A., Tertre, M. L., Uguen, K., Gourlaouen, I., Férec, C., Ka, C., Callebaut, I., & Gac, G. L. (2019) · The FASEB Journal · doi:10.1096/fj.201901857r · Cited by 21
Metadata
- Authors
- Lamoureux, G., & Roux, B.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-01-27
- Volume
- 110
- Issue
- 7
- Pages
- 3308-3322
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2072430635
- Cited by
- 395
- References
- 4
- FWCI
- 13.53
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
