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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F08%3A00315418%21RIV09-AV0-61388963
rdf:type
skos:Concept n10:Vysledek
dcterms:description
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. 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.
dcterms: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 Stabilizační energie iontového páru Glu-Lys pro protein ve vodném prostředí: studie pomocí metod kvantové chemie, DFT a empirického potenciálu
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 Stabilizační energie iontového páru Glu-Lys pro protein ve vodném prostředí: studie pomocí metod kvantové chemie, DFT a empirického potenciálu The stabilization energy of the Glu-Lys salt bridge in the protein/water environment: Correlated quantum chemical ab initio, DFT and empirical potential studies
skos:notation
RIV/61388963:_____/08:00315418!RIV09-AV0-61388963
n3:aktivita
n7:Z n7:P
n3:aktivity
P(GA203/06/1727), P(IAA400550510), P(LC512), Z(AV0Z40550506)
n3:cisloPeriodika
6/7
n3:dodaniDat
n16:2009
n3:domaciTvurceVysledku
n8:5993768 n8:4936094 n8:2932016 n8:7358946
n3:druhVysledku
n13:J
n3:duvernostUdaju
n9:S
n3:entitaPredkladatele
n15:predkladatel
n3:idSjednocenehoVysledku
396889
n3:idVysledku
RIV/61388963:_____/08:00315418
n3:jazykVysledku
n18:eng
n3:klicovaSlova
salt bridges; ion pairs; protein stabilization; interaction energies; protein dielectric
n3:klicoveSlovo
n5:interaction%20energies n5:ion%20pairs n5:salt%20bridges n5:protein%20dielectric n5:protein%20stabilization
n3:kodStatuVydavatele
CZ - Česká republika
n3:kontrolniKodProRIV
[AD46C13D84C8]
n3:nazevZdroje
Collection of Czechoslovak Chemical Communications
n3:obor
n12:CF
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
5
n3:projekt
n17:IAA400550510 n17:GA203%2F06%2F1727 n17:LC512
n3:rokUplatneniVysledku
n16:2008
n3:svazekPeriodika
73
n3:tvurceVysledku
Horinek, D. Berka, Karel Hobza, Pavel Vondrášek, Jiří Řezáč, Jan
n3:wos
000260536700014
n3:zamer
n14:AV0Z40550506
s:issn
0010-0765
s:numberOfPages
16