The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field
Open accessAbstract
An accurate representation of ion solvation in aqueous solution is critical for meaningful computer simulations of a broad range of physical and biological processes. Polarizable models based on classical Drude oscillators are introduced and parametrized for a large set of monoatomic ions including cations of the alkali metals (Li(+), Na(+), K(+), Rb(+) and Cs(+)) and alkaline earth elements (Mg(2+), Ca(2+), Sr(2+) and Ba(2+)) along with Zn(2+) and halide anions (F(-), Cl(-), Br(-) and I(-)). The models are parameterized, in conjunction with the polarizable SWM4-NDP water model [Lamoureux et al., Chem. Phys. Lett. 418, 245 (2006)], to be consistent with a wide assortment of experimentally measured aqueous bulk thermodynamic properties and the energetics of small ion-water clusters. Structural and dynamic properties of the resulting ion models in aqueous solutions at infinite dilution are presented.
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Citations
Cites
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
Simulation of Ca2+ and Mg2+ Solvation Using Polarizable Atomic Multipole Potential
Jiao, D., King, C., Grossfield, A., Darden, T. A., & Ren, P. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp062230r · Cited by 278
Cited by
“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
Suo, L., Borodin, O., Gao, T., Olguin, M., Ho, J., Fan, X., Luo, C., Wang, C., & Xu, K. (2015) · Science · doi:10.1126/science.aab1595 · Cited by 3,821
Li, P., Roberts, B. P., Chakravorty, D. K., & Merz, K. M. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400146w · Cited by 785
Lemkul, J. A., Huang, J., Roux, B., & MacKerell, A. D. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00505 · Cited by 623
Self-citationWaegele, M. M., Gunathunge, C. M., Li, J., & Li, X. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5124878 · Cited by 423
Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator
Lopes, P. E. M., Huang, J., Shim, J., Luo, Y., Li, H., Roux, B., & MacKerell, A. D. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400781b · Cited by 386
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Metadata
- Authors
- Yu, H., Whitfield, T. W., Harder, E., Lamoureux, G., Vorobyov, I., Anisimov, V. M., MacKerell, A. D., & Roux, B.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-01-29
- Volume
- 6
- Issue
- 3
- Pages
- 774-786
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2001069120
- Cited by
- 455
- References
- 3
- FWCI
- 16.72
- Type
- journal article
- Language
- en
- Open access
- green
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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