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Description
| - Stabilizační energie iontového páru Glu-Lys byla vypočtena pomocí metod kvantové chemie na úrovni CCSD(T)-CBS jako referenční hodnota síly této interakce v plynné fázi. Efekt prostředí byl zahrnut pomocí metody COSMO v DFT výpočtu popř modifikací dielektrické konstanty v empirických výpočtech. Bylo prokázáno, že prostředí ovlivňuje významně sílu této interakce a v některých případech ji dokonce obrací v destabilizaci. (cs)
- The stabilization energies of Glu-Lys salt bridges are calculated at the CCSD(T) complete basis set limit to provide a reasonable description of the strength of the ion-pair bond in the gas phase. The effect of the environment (protein with ε = 4 and water with ε = 80) on the stabilization energy was introduced via a modification of the quantum chemical DFT energy, for which the COSMO methodology was adopted. The environment affects the stabilization energy of the salt bridge dramatically: The protein reduces the energy to less than one half of the original value, whereas water sometimes changes stabilization to destabilization.
- The stabilization energies of Glu-Lys salt bridges are calculated at the CCSD(T) complete basis set limit to provide a reasonable description of the strength of the ion-pair bond in the gas phase. The effect of the environment (protein with ε = 4 and water with ε = 80) on the stabilization energy was introduced via a modification of the quantum chemical DFT energy, for which the COSMO methodology was adopted. The environment affects the stabilization energy of the salt bridge dramatically: The protein reduces the energy to less than one half of the original value, whereas water sometimes changes stabilization to destabilization. (en)
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Title
| - The stabilization energy of the Glu-Lys salt bridge in the protein/water environment: Correlated quantum chemical ab initio, DFT and empirical potential studies
- The stabilization energy of the Glu-Lys salt bridge in the protein/water environment: Correlated quantum chemical ab initio, DFT and empirical potential studies (en)
- Stabilizační energie iontového páru Glu-Lys pro protein ve vodném prostředí: studie pomocí metod kvantové chemie, DFT a empirického potenciálu (cs)
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skos:prefLabel
| - The stabilization energy of the Glu-Lys salt bridge in the protein/water environment: Correlated quantum chemical ab initio, DFT and empirical potential studies
- The stabilization energy of the Glu-Lys salt bridge in the protein/water environment: Correlated quantum chemical ab initio, DFT and empirical potential studies (en)
- Stabilizační energie iontového páru Glu-Lys pro protein ve vodném prostředí: studie pomocí metod kvantové chemie, DFT a empirického potenciálu (cs)
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skos:notation
| - RIV/61388963:_____/08:00315418!RIV09-AV0-61388963
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GA203/06/1727), P(IAA400550510), P(LC512), Z(AV0Z40550506)
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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:_____/08:00315418
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - salt bridges; ion pairs; protein stabilization; interaction energies; protein dielectric (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Collection of Czechoslovak Chemical Communications
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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
- Vondrášek, Jiří
- Řezáč, Jan
- Berka, Karel
- Horinek, D.
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http://linked.open...ain/vavai/riv/wos
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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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