About: Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies.

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About: Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The potential energy surface of the glycine dimer was investigated by the molecular dynamics/quenching method. A new empirical potential largely based on the standard AMBER force field of Cornell et al., was introduced. It employs atomic polarizabilities and RESP/B3LYP/aug-cc-pVTZ atomic charges and well mimics the high-level ab initio PES of the glycine dimer. Surprisingly, the most stable structure of the glycine dimer determined with the EP1 potential does not correspond to the planar cyclic structure with two O-H-...O hydrogen bonds (C1) but to a stacked arrangement (S1). Due to fast (subnanosecond) cooling of the glycin dimer in the helium droplets, it is also suggested that a T-shaped local minimum can be preserved in the cluster. The potential energy surface of the glycine dimer was investigated by the molecular dynamics/quenching method. A new empirical potential largely based on the standard AMBER force field of Cornell et al., was introduced. It employs atomic polarizabilities and RESP/B3LYP/aug-cc-pVTZ atomic charges and well mimics the high-level ab initio PES of the glycine dimer. Surprisingly, the most stable structure of the glycine dimer determined with the EP1 potential does not correspond to the planar cyclic structure with two O-H-...O hydrogen bonds (C1) but to a stacked arrangement (S1). Due to fast (subnanosecond) cooling of the glycin dimer in the helium droplets, it is also suggested that a T-shaped local minimum can be preserved in the cluster. (en)
Title	Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies. Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies. (en)
skos:prefLabel	Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies. Stacked Structure of the Glycine Dimer is More Stable than the Cyclic Planar Geometry with Two O-H...O Hydrogen Bonds: Concerted Action of Empirical, High-level Nonempirical ab initio, and Experimetal Studies. (en)
skos:notation	RIV/61388955:_____/02:54020236!RIV/2003/AV0/A54003/N
http://linked.open.../vavai/riv/strany	11540;11549
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	N/A
http://linked.open...vai/riv/dodaniDat	2003
http://linked.open...aciTvurceVysledku	Hobza, Pavel Vacek, Jaroslav Chocholoušová, Jana
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 fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	664831
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/02:54020236
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	hydrogen bonds; potential energy; experimental studies (en)
http://linked.open.../riv/klicoveSlovo	experimental studies potential energy hydrogen bonds
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[07241EE3FE10]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry. A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	106
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Vacek, Jaroslav Chocholoušová, Jana Huisken, F. Werhahn, O.
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	1089-5639
number of pages	10 (xsd:int)

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