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Description
| - The geometries of DNA hexamer (5’-GGAACC-3’) and DNA 13-mer (5’-GCGTACACATGCG-3’) have been determined by molecular dynamics (MD) simulations using an empirical force field. The central canonical base pair was replaced by a pair of nonpolar base analogues, 2,2’-bipyridyl and 3-methylisocarbostyril. The total stabilization energies of the unperturbed system and the system perturbed by a base-analogue pair were comparable to the stability of both duplexes experimentally determined. This is due to large stacking interaction energy of the base-analogue self-pair which compensates for the missing hydrogen-bonding energy of the replaced adenine...thymine base pair.
- The geometries of DNA hexamer (5’-GGAACC-3’) and DNA 13-mer (5’-GCGTACACATGCG-3’) have been determined by molecular dynamics (MD) simulations using an empirical force field. The central canonical base pair was replaced by a pair of nonpolar base analogues, 2,2’-bipyridyl and 3-methylisocarbostyril. The total stabilization energies of the unperturbed system and the system perturbed by a base-analogue pair were comparable to the stability of both duplexes experimentally determined. This is due to large stacking interaction energy of the base-analogue self-pair which compensates for the missing hydrogen-bonding energy of the replaced adenine...thymine base pair. (en)
- Geometrie hexamerů DNA (5’-GGAACC-3’) a 13-merů (5’-GCGTACACATGCG-3’) byla určena pomocí molekulové dynamiky založené na empirických potenciálech. Centrální pár kanonických bazí byl nahrazen párem nepolárních analogů. Celková stabilizační energie neporušeného a porušeného systému byla srovnatelná s experimentálně určenou stabilitou obou duplexů. Je to způsobeno velkým stackingem párů analogů, který kompenzuje chybějící energii vodíkových vazeb nahraženého páru adenin-thymin. (cs)
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Title
| - Exceptional Thermodynamic Stability of DNA Duplexes Modified by Nonpolar Base Analogues Is due to Increased Stacking Interactions and Favorable Solvation: Correlated Ab Initio Calculations and Molecular Dynamics Simulations
- Exceptional Thermodynamic Stability of DNA Duplexes Modified by Nonpolar Base Analogues Is due to Increased Stacking Interactions and Favorable Solvation: Correlated Ab Initio Calculations and Molecular Dynamics Simulations (en)
- Mimořádná termodynamická stabilita DNA duplexů modifikovaných nepolárními analogy je způsobena zvýšeným stackingem a příznivou solvatací: korelované ab initio výpočty a molekulová dynamika (cs)
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skos:prefLabel
| - Exceptional Thermodynamic Stability of DNA Duplexes Modified by Nonpolar Base Analogues Is due to Increased Stacking Interactions and Favorable Solvation: Correlated Ab Initio Calculations and Molecular Dynamics Simulations
- Exceptional Thermodynamic Stability of DNA Duplexes Modified by Nonpolar Base Analogues Is due to Increased Stacking Interactions and Favorable Solvation: Correlated Ab Initio Calculations and Molecular Dynamics Simulations (en)
- Mimořádná termodynamická stabilita DNA duplexů modifikovaných nepolárními analogy je způsobena zvýšeným stackingem a příznivou solvatací: korelované ab initio výpočty a molekulová dynamika (cs)
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skos:notation
| - RIV/61388963:_____/06:00040282!RIV07-AV0-61388963
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http://linked.open.../vavai/riv/strany
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GA203/05/0009), P(GA203/05/0043), P(LC512), Z(AV0Z4055905)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/06:00040282
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - ab initio calculations; DNA structures; molecular dynmics simulations; solvent effects (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - DE - Spolková republika Německo
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Chemistry - A European Journal
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Hobza, Pavel
- Hocek, Michal
- Řeha, David
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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is http://linked.open...avai/riv/vysledek
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