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A theoretical study of aqueous solvation of K+ comparing ab initio, polarizable, and fixed-charge models

Polarizable Atomic Multipole Solutes in a Generalized Kirkwood Continuum

Year: 2007, Volume: 3, Issue: 5

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Year: 2007, Volume: 3, Issue: 1

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A theoretical study of aqueous solvation of K+ comparing ab initio, polarizable, and fixed-charge models

Content Provider	PubMed Central
Author	Whitfield, Troy W. Varma, Sameer Harder, Edward Lamoureux, Guillaume Rempe, Susan B. Roux, Benoît
Abstract	The hydration of K+ is studied using a hierarchy of theoretical approaches, including ab initio Born-Oppenheimer molecular dynamics and Car-Parrinello molecular dynamics, a polarizable force field model based on classical Drude oscillators, and a nonpolarizable fixed-charge potential based on the TIP3P water model. While models based more directly on quantum mechanics offer the possibility to account for complex electronic effects, polarizable and fixed-charges force fields allow for simulations of large systems and the calculation of thermodynamic observables with relatively modest computational costs. A particular emphasis is placed on investigating the sensitivity of the polarizable model to reproduce key aspects of aqueous K+, such as the coordination structure, the bulk hydration free energy, and the self diffusion of K+. It is generally found that, while the simple functional form of the polarizable Drude model imposes some restrictions on the range of properties that can simultaneously be fitted, the resulting hydration structure for aqueous K+ agrees well with experiment and with more sophisticated computational models. A counterintuitive result, seen in Car-Parrinello molecular dynamics and in simulations with the Drude polarizable force field, is that the average induced molecular dipole of the water molecules within the first hydration shell around K+ is slightly smaller than the corresponding value in the bulk. In final analysis, the perspective of K+ hydration emerging from the various computational models is broadly consistent with experimental data, though at a finer level there remain a number of issues that should be resolved to further our ability in modeling ion hydration accurately.
Related Links	http://dx.doi.org/10.1021/ct700172b
Ending Page	2082
Page Count	15
Starting Page	2068
File Format	PDF
ISSN	15499618
e-ISSN	15499626
Journal	Journal of chemical theory and computation
Issue Number	6
Volume Number	3
Language	English
Publisher Date	2007-11-01
Access Restriction	Open
Subject Keyword	Physical and Theoretical Chemistry Computer Science Applications Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Computer Science Applications

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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