About: Aqueous Guanidinium-Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion-Protein Interactions

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Guanidinium carbonate was used in this study as a simple proxy for the biologically relevant arginine-carbonate interactions in water. Molecular dynamics (MD) simulations of guanidinium carbonate were performed with nonpolarizible water using two implementations of the ion force fields. In the first, the ions had full charges, while in the second, the ions had reduced charges in order to effectively account for electronic polarization effects of water. The results from the simulations were then compared to data from previous neutron scattering experiments. It was found that there were significant discrepancies between the full charge force field MD simulations and the experimental results due to excessive ion pairing and clustering in the former. In contrast, reducing the ionic charges yields a more regular solution with a simulated structure, which fits well the experimental data. Guanidinium carbonate was used in this study as a simple proxy for the biologically relevant arginine-carbonate interactions in water. Molecular dynamics (MD) simulations of guanidinium carbonate were performed with nonpolarizible water using two implementations of the ion force fields. In the first, the ions had full charges, while in the second, the ions had reduced charges in order to effectively account for electronic polarization effects of water. The results from the simulations were then compared to data from previous neutron scattering experiments. It was found that there were significant discrepancies between the full charge force field MD simulations and the experimental results due to excessive ion pairing and clustering in the former. In contrast, reducing the ionic charges yields a more regular solution with a simulated structure, which fits well the experimental data. (en)
Title	Aqueous Guanidinium-Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion-Protein Interactions Aqueous Guanidinium-Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion-Protein Interactions (en)
skos:prefLabel	Aqueous Guanidinium-Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion-Protein Interactions Aqueous Guanidinium-Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion-Protein Interactions (en)
skos:notation	RIV/61388963:_____/13:00391709!RIV14-GA0-61388963
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GBP208/12/G016)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Jungwirth, Pavel Vazdar, Mario Mason, Philip E.
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	61909
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00391709
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	guanidinium; neutron scattering; molecular dynamics (en)
http://linked.open.../riv/klicoveSlovo	neutron scattering guanidinium molecular dynamics
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[0A997455CB52]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Controlling structure and function of biomolecules at the molecular scale: theory meets experiment
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	117
http://linked.open...iv/tvurceVysledku	Jungwirth, Pavel Vazdar, Mario Mason, Philip E.
http://linked.open...ain/vavai/riv/wos	000315181600042
issn	1520-6106
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp310719g

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