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| rdf:type
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| Description
| - Bylo teoreticky studováno celkem osm keto- a enoltantomerů guaninu v plynné fázi, v mikrohydratovaném prostředí (1 a 2 molekuly vody) a v objemové vodě. Struktury izolovaných, jakož i mono- a dihydratovaných tantomerů byly určeny RI-MP2 metodou za použití sady bází TZVPP (5s3p2d1f/3s2p1d). Relativní energie izolovaných tentomerů zahrnovaly korekci na členy pro vyšší korelační energii vyhodnocených na CCSD(T)/aug-cc-pVDZ úrovni. Relativní enthalpie při 0 K a relativních volných energiích při 298 K byly založeny na zmíněných relativních energiích na vibračních energiích v nulovém bodě, na teplotně závislých enthalpických členech a na enthropiích stanovených na úrovni MP2/6-31G**. Keto forma s vodíkem v poloze N7 je globálním minimem, kdežto kanonická forma s vodíkem v poloze N9 představuje první lokální minimum pro všechny teoretické hladiny ve vakuu a pro přítomnost jedné až dvou molekul vody. (cs)
- Altogether eight keto and enol tautomers of guanine were studied theoretically in the gas phase, in a microhydrated environment (1 and 2 water molecules) and in bulk water. The structures of isolated, as well as mono- and dihydrated tautomers were determined by means of the RI-MP2 method using the extended TZVPP (5s3p2d1f/3s2p1d) basis set. The relative energies of isolated tautomers included the correction to higher correlation energy terms evaluated at the CCSD(T)/aug-cc-pVDZ level. The relative enthalpies at 0 K and relative free energies at 298 K were based on the above-mentioned relative energies and zero-point vibration energies, temperature-dependent enthalpy terms and entropies evaluated at the MP2/6-31G** level. The keto form having hydrogen atom at N7 is the global minimum while the canonical form having hydrogen atom at N9 represents the first local minimum at all theoretical levels in vacuo and in the presence of 1 and 2 water molecules.
- Altogether eight keto and enol tautomers of guanine were studied theoretically in the gas phase, in a microhydrated environment (1 and 2 water molecules) and in bulk water. The structures of isolated, as well as mono- and dihydrated tautomers were determined by means of the RI-MP2 method using the extended TZVPP (5s3p2d1f/3s2p1d) basis set. The relative energies of isolated tautomers included the correction to higher correlation energy terms evaluated at the CCSD(T)/aug-cc-pVDZ level. The relative enthalpies at 0 K and relative free energies at 298 K were based on the above-mentioned relative energies and zero-point vibration energies, temperature-dependent enthalpy terms and entropies evaluated at the MP2/6-31G** level. The keto form having hydrogen atom at N7 is the global minimum while the canonical form having hydrogen atom at N9 represents the first local minimum at all theoretical levels in vacuo and in the presence of 1 and 2 water molecules. (en)
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| Title
| - Correlated ab inito Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Guanine: Surprising Stabilization of Rare Tautomers in Aqueous Solution
- Correlated ab inito Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Guanine: Surprising Stabilization of Rare Tautomers in Aqueous Solution (en)
- Korelovaná ab initio studie bází nukleových kyselin a jejich tantomerů v plynné fázi, v mikrohydratovaném prostředí a ve vodném prostředí. Quanin: překvapivá stabilizace vzácných tantomerů ve vodném roztoku (cs)
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| skos:prefLabel
| - Correlated ab inito Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Guanine: Surprising Stabilization of Rare Tautomers in Aqueous Solution
- Correlated ab inito Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Guanine: Surprising Stabilization of Rare Tautomers in Aqueous Solution (en)
- Korelovaná ab initio studie bází nukleových kyselin a jejich tantomerů v plynné fázi, v mikrohydratovaném prostředí a ve vodném prostředí. Quanin: překvapivá stabilizace vzácných tantomerů ve vodném roztoku (cs)
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| skos:notation
| - RIV/61388955:_____/03:00107677!RIV/2005/AV0/A54005/N
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| - P(LN00A032), Z(AV0Z4040901)
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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
| |
| http://linked.open.../riv/druhVysledku
| |
| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/03:00107677
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - nucleic acid bases; gas phase; guanine (en)
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| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/nazevZdroje
| - Journal of the American Chemical Society
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
| |
| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Hobza, Pavel
- Kabeláč, Martin
- Kubař, Tomáš
- Hanus, Michal
- Ryjáček, Filip
- Bogdan, T. V.
- Trygubenko, S. A.
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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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