About: Methylated Uracil Dimers: Potential Energy and Free Energy Surfaces.

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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Description	Theoretical analysis of the formation of 1-methyluracil, 3-methyluracil and 1,3-dimethyluracil dimers has been performed. Stabilization energies of these dimers were evaluated with the Cornell et al. force field. In total 16, 13, and 15 energy minima werestudied for the three dimers. Thermodynamics data were obtained with the rigid rotor-harmonic oscillator-ideal gas approximation. Populations of various structures were determined by molecular dynamics simulations in the NVE microcanonical ensemble. Theoretical analysis of the formation of 1-methyluracil, 3-methyluracil and 1,3-dimethyluracil dimers has been performed. Stabilization energies of these dimers were evaluated with the Cornell et al. force field. In total 16, 13, and 15 energy minima werestudied for the three dimers. Thermodynamics data were obtained with the rigid rotor-harmonic oscillator-ideal gas approximation. Populations of various structures were determined by molecular dynamics simulations in the NVE microcanonical ensemble. (en)
Title	Methylated Uracil Dimers: Potential Energy and Free Energy Surfaces. Methylated Uracil Dimers: Potential Energy and Free Energy Surfaces. (en)
skos:prefLabel	Methylated Uracil Dimers: Potential Energy and Free Energy Surfaces. Methylated Uracil Dimers: Potential Energy and Free Energy Surfaces. (en)
skos:notation	RIV/61388955:_____/00:54000069!RIV/2003/AV0/A54003/N
http://linked.open.../vavai/riv/strany	2419;2424
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/00/0633), P(GA203/99/P049), P(IAA4040904), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2003
http://linked.open...aciTvurceVysledku	Vacek, Jaroslav Kratochvíl, Martin
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	717193
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/00:54000069
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	N/A (en)
http://linked.open.../riv/klicoveSlovo	N/A
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[4A3F77A9A41E]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (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, dynamics and function of DNA Theoretical study of potential and free energy surfaces of DNA base pairs in vacuum and in water phase by means of molecular dynamics simulations Potential energy surfaces and free energy surfaces of floppy systems
http://linked.open...UplatneniVysledku	2000
http://linked.open...v/svazekPeriodika	2
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Jungwirth, Pavel Vacek, Jaroslav Kratochvíl, Martin Engkvist, O.
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	1463-9076
number of pages	6 (xsd:int)

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