The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
Abstract
Molecular dynamics simulations were performed using a modified amoeba force field to determine hydration and dynamical properties of the divalent cations Ca2+ and Mg2+. The extension of amoeba to divalent cations required the introduction of a cation specific parametrization. To accomplish this, the Tholé polarization damping model parametrization was modified based on the ab initio polarization energy computed by a constrained space orbital variation energy decomposition scheme. Excellent agreement has been found with condensed phase experimental results using parameters derived from gas phase ab initio calculations. Additionally, we have observed that the coordination of the calcium cation is influenced by the size of the periodic water box, a recurrent issue in first principles molecular dynamics studies.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Jalilehvand, F., Spångberg, D., Lindqvist-Reis, P., Hermansson, K., Persson, I., & Sandström, M. (2001) · Journal of the American Chemical Society · doi:10.1021/ja001533a · Cited by 379
Rate of water exchange from hydrated magnesium ion
Neely, J., & Connick, R. (1970) · Journal of the American Chemical Society · doi:10.1021/ja00714a048 · Cited by 108
Cited by
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
Brunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
Hamm, L. M., Wallace, A. F., & Dove, P. M. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp9108893 · Cited by 61
Metadata
- Authors
- Piquemal, J.-P., Perera, L., Cisneros, G. A., Ren, P., Pedersen, L. G., & Darden, T. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-08-04
- Volume
- 125
- Issue
- 5
- Pages
- 054511-054511
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2008672328
- Cited by
- 194
- References
- 3
- FWCI
- 7.52
- Type
- journal article
- Language
- en
- Open access
- closed
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- Piquemal, J.-P., Perera, L., Cisneros, G. A., Ren, P., Pedersen, L. G., & Darden, T. A. (2006). Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure. The Journal of Chemical Physics. https://doi.org/10.1063/1.2234774
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