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| Description
| - Altogether, 14 amino and imino tautomers of adenine were studied theoretically in the gas phase, in a microhydrated environment (one and two water molecules), and in bulk water environment using the thermodynamic integration method (MD-TI), conductor-like polarizable continuum model (C-PCM, COSMO), and a hybrid model (C-PCM + one to three explicit water molecules). The structures and relative energies of various tautomers were determined at the RI-MP2 level using the TZVPP basis set. The relative enthalpies at 0 K and relative free energies at 298 K were based on relative energies and zero-point vibration energies, temperature-dependent enthalpy terms, and entropies evaluated at the MP2/6-31G** level. The effect of bulk solvent on the relative stability of adenine tautomers was studied by molecular dynamics free energy calculations using the thermodynamic integration method and self-consistent reaction field. The dipole moment of the canonical form is rather small (2.8 D).
- Altogether, 14 amino and imino tautomers of adenine were studied theoretically in the gas phase, in a microhydrated environment (one and two water molecules), and in bulk water environment using the thermodynamic integration method (MD-TI), conductor-like polarizable continuum model (C-PCM, COSMO), and a hybrid model (C-PCM + one to three explicit water molecules). The structures and relative energies of various tautomers were determined at the RI-MP2 level using the TZVPP basis set. The relative enthalpies at 0 K and relative free energies at 298 K were based on relative energies and zero-point vibration energies, temperature-dependent enthalpy terms, and entropies evaluated at the MP2/6-31G** level. The effect of bulk solvent on the relative stability of adenine tautomers was studied by molecular dynamics free energy calculations using the thermodynamic integration method and self-consistent reaction field. The dipole moment of the canonical form is rather small (2.8 D). (en)
- Celkem 14 amino- a iminotautomerů adeninu bylo teoreticky studováno v plynné bázi, v mikrohydratovaném prostředí (jedna a dvě molekuly vody) a v objemové vodě pomocí termodynamické integrační metody (MD-Ti), kvazivodičového polarizovatelného modelu kontinua (C-PCM, COSMO) a hybridního modelu (C-PCM + jedna až tři explicitní molekuly vody). Struktury a relativní energie různých tautomerů byly určeny na úrovni RI-MP2 pomocí sady TZVPP bází. Relativní entalpie při 0K a relativní volné energie při 298 K vycházely z relativních energií a vibračních energií při 0K, teplotně závislých enthalpických termů a entropií stanovených na úrovni MP2/6-31G**. Vliv rozpouštědla na relativní stabilitu tautomerů adeninu byl studován molekulárně dynamickými výpočty volné energie pomocí termodynamické integrační metody a selfkonsistenčního reakčního pole. Dipólnoment kanonické formy je dosti malý (2,8D), avšak tři vzácné iminotautomery mají dipólnomomenty dosti velké (větší než 10D). (cs)
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| Title
| - Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Part 3. Adenine
- Korelovaná ab initio studie bází nukleových kyselin a jejich tautomerů v plynné bázi, v mikrohydratovaném prostředí a ve vodném roztoku. Část 3. Adenin (cs)
- Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Part 3. Adenine (en)
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| skos:prefLabel
| - Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Part 3. Adenine
- Korelovaná ab initio studie bází nukleových kyselin a jejich tautomerů v plynné bázi, v mikrohydratovaném prostředí a ve vodném roztoku. Část 3. Adenin (cs)
- Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Part 3. Adenine (en)
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| skos:notation
| - RIV/61388955:_____/04:00101110!RIV/2005/AV0/A54005/N
|
| http://linked.open.../vavai/riv/strany
| |
| 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
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| http://linked.open.../riv/druhVysledku
| |
| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
| |
| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/04:00101110
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - double-resonance spectroscopy; density-functional theory; electron correlation (en)
|
| 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 Physical Chemistry
|
| 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
- Rejnek, Jaroslav
- Hanus, Michal
- Ryjáček, Filip
|
| http://linked.open...n/vavai/riv/zamer
| |
| issn
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| number of pages
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