Handle URI:
http://hdl.handle.net/10754/598530
Title:
Hydration Structure of the Quaternary Ammonium Cations
Authors:
Babiaczyk, Wojtek Iwo; Bonella, Sara; Guidoni, Leonardo; Ciccotti, Giovanni
Abstract:
Two indicators of the hydropathicity of small solutes are introduced and tested by molecular dynamics simulations. These indicators are defined as probabilities of the orientation of water molecules' dipoles and hydrogen bond vectors, conditional on a generalized distance from the solute suitable for arbitrarily shaped molecules. Using conditional probabilities, it is possible to distinguish features of the distributions in close proximity of the solute. These regions contain the most significant information on the hydration structure but cannot be adequately represented by using, as is usually done, joint distance-angle probability densities. Our calculations show that using our indicators a relative hydropathicity scale for the interesting test set of the quaternary ammonium cations can be roughly determined. © 2010 American Chemical Society.
Citation:
Babiaczyk WI, Bonella S, Guidoni L, Ciccotti G (2010) Hydration Structure of the Quaternary Ammonium Cations. J Phys Chem B 114: 15018–15028. Available: http://dx.doi.org/10.1021/jp106282w.
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry B
KAUST Grant Number:
KUK-I1-012-43
Issue Date:
25-Nov-2010
DOI:
10.1021/jp106282w
PubMed ID:
21028872
Type:
Article
ISSN:
1520-6106; 1520-5207
Sponsors:
This work was partially supported by Award No. KUK-I1-012-43 made by King Abdullah University of Science and Technology (KAUST). G.C. acknowledges financial support from Science Foundations of Ireland (SFI) through the PI Grant 08/IN.1/11869. L.G. acknowledges funding provided by the European Research Council project n. 240624 and computer resources from CASPUR grant no. std09-332.
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorBabiaczyk, Wojtek Iwoen
dc.contributor.authorBonella, Saraen
dc.contributor.authorGuidoni, Leonardoen
dc.contributor.authorCiccotti, Giovannien
dc.date.accessioned2016-02-25T13:31:39Zen
dc.date.available2016-02-25T13:31:39Zen
dc.date.issued2010-11-25en
dc.identifier.citationBabiaczyk WI, Bonella S, Guidoni L, Ciccotti G (2010) Hydration Structure of the Quaternary Ammonium Cations. J Phys Chem B 114: 15018–15028. Available: http://dx.doi.org/10.1021/jp106282w.en
dc.identifier.issn1520-6106en
dc.identifier.issn1520-5207en
dc.identifier.pmid21028872en
dc.identifier.doi10.1021/jp106282wen
dc.identifier.urihttp://hdl.handle.net/10754/598530en
dc.description.abstractTwo indicators of the hydropathicity of small solutes are introduced and tested by molecular dynamics simulations. These indicators are defined as probabilities of the orientation of water molecules' dipoles and hydrogen bond vectors, conditional on a generalized distance from the solute suitable for arbitrarily shaped molecules. Using conditional probabilities, it is possible to distinguish features of the distributions in close proximity of the solute. These regions contain the most significant information on the hydration structure but cannot be adequately represented by using, as is usually done, joint distance-angle probability densities. Our calculations show that using our indicators a relative hydropathicity scale for the interesting test set of the quaternary ammonium cations can be roughly determined. © 2010 American Chemical Society.en
dc.description.sponsorshipThis work was partially supported by Award No. KUK-I1-012-43 made by King Abdullah University of Science and Technology (KAUST). G.C. acknowledges financial support from Science Foundations of Ireland (SFI) through the PI Grant 08/IN.1/11869. L.G. acknowledges funding provided by the European Research Council project n. 240624 and computer resources from CASPUR grant no. std09-332.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleHydration Structure of the Quaternary Ammonium Cationsen
dc.typeArticleen
dc.identifier.journalThe Journal of Physical Chemistry Ben
dc.contributor.institutionUniversita degli Studi di Roma La Sapienza, Rome, Italyen
dc.contributor.institutionUniversita degli Studi dell'Aquila, L'Aquila, Italyen
dc.contributor.institutionUniversity College Dublin, Dublin, Irelanden
kaust.grant.numberKUK-I1-012-43en
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