About: Microhydration of guanine cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The potential energy surfaces of guanine...cytosine complexes and microhydrated guanine... cytosine were investigated by the molecular dynamics/ quenching method (MD/Q), using the AMBER force field, The calculations were conducted for all the possible combinations of the four most stable tautomers of guanine and three of cytosine (covering the canonical forms in both cases). The most stable structures found at the empirical potential energy surfaces were fully reoptimised at the second-order Møller–Plesset perturbation theory as well as using the density functional method The rising number of water molecules leads to smaller differences between the stability of the various combinations of the tautomers of bases in the base pairs. The potential energy surfaces of guanine...cytosine complexes and microhydrated guanine... cytosine were investigated by the molecular dynamics/ quenching method (MD/Q), using the AMBER force field, The calculations were conducted for all the possible combinations of the four most stable tautomers of guanine and three of cytosine (covering the canonical forms in both cases). The most stable structures found at the empirical potential energy surfaces were fully reoptimised at the second-order Møller–Plesset perturbation theory as well as using the density functional method The rising number of water molecules leads to smaller differences between the stability of the various combinations of the tautomers of bases in the base pairs. (en)
Title	Microhydration of guanine cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium Microhydration of guanine cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium (en)
skos:prefLabel	Microhydration of guanine cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium Microhydration of guanine cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium (en)
skos:notation	RIV/61388963:_____/09:00328010!RIV10-MSM-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400550808), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
http://linked.open...iv/cisloPeriodika	18
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Hobza, Pavel Kabeláč, Martin Zelený, Tomáš
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	326187
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/09:00328010
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio calculations; base pairs; guanine; cytosine; hydration (en)
http://linked.open.../riv/klicoveSlovo	guanine ab initio calculations hydration cytosine base pairs
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[E0C127E0CD7E]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
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	Hydration and solvation of building blocks of biopolymers Center for biomolecules and complex molecular systems
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	11
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Kabeláč, Martin Zelený, Tomáš
http://linked.open...ain/vavai/riv/wos	000265413300010
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Modulation of signalling and regulatory pathways in normal and cancer cells
issn	1463-9076
number of pages	6 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Microhydration of guanine cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium Microhydration of guanine cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium Microhydration of guanine cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium Microhydration of guanine cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium

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