About: Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids

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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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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Quantum chemistry was used to describe alpha/gamma energetics and to access Amber force field parm99 and parmbsc0. This was tested on two models systems: SPM consisting of a sugar and methyl group linked through a phosphodiester bond and sPSOM consisting of two deoxyribose residues (without the bases) connected via a phosphodiester bond. A comparison of the ab initio data with the ff99 potential energy surface clearly reveals an incorrect ff99 force-field description in the regions where the gamma torsion is in the trans conformation. Quantum chemistry was used to describe alpha/gamma energetics and to access Amber force field parm99 and parmbsc0. This was tested on two models systems: SPM consisting of a sugar and methyl group linked through a phosphodiester bond and sPSOM consisting of two deoxyribose residues (without the bases) connected via a phosphodiester bond. A comparison of the ab initio data with the ff99 potential energy surface clearly reveals an incorrect ff99 force-field description in the regions where the gamma torsion is in the trans conformation. (en)
Title	Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids (en)
skos:prefLabel	Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids (en)
skos:notation	RIV/60461373:22310/08:00020617!RIV10-MSM-22310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1QS500040581), P(IAA400550701), P(LC512), Z(AV0Z40550506), Z(AV0Z50040507), Z(AV0Z50040702), Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika	27
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Svozil, Daniel
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	Vysoká škola chemicko-technologická v Praze / Fakulta chemické technologie
http://linked.open...dnocenehoVysledku	369294
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/08:00020617
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	backbone; torsional angle; quantum chemistry; ab initio; force field (en)
http://linked.open.../riv/klicoveSlovo	quantum chemistry backbone ab initio force field torsional angle
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[F493FDBF6D42]
http://linked.open...i/riv/nazevZdroje	JOURNAL OF PHYSICAL CHEMISTRY B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	8 (xsd:int)
http://linked.open...vavai/riv/projekt	Metallodrugs, design and mechansim of action Center for biomolecules and complex molecular systems Struktura a dynamika v komplexech solvatovaných biomolekul
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	112
http://linked.open...iv/tvurceVysledku	Svozil, Daniel Orozco, M. Sponer, J. Cheatham, T. E. Forti, F. Luque, F. J. Marchan, I. Perez, A.
http://linked.open...ain/vavai/riv/wos	000257335200031
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Biophysics of dynamic structures and functions of biological systems Genome and epigenome: 1D and 3D Structure, Dynamics, Interactions with Proteins and Functions Proteiny v metabolismu a při interakci organismů s prostředím
issn	1520-6106
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	22310
is http://linked.open...avai/riv/vysledek of	Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids

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