About: The stabilization energy of the Glu-Lys salt bridge in the protein/water environment: Correlated quantum chemical ab initio, DFT and empirical potential studies

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About: The stabilization energy of the Glu-Lys salt bridge in the protein/water environment: Correlated quantum chemical ab initio, DFT and empirical potential studies Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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)
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)
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)
skos:notation	RIV/61388963:_____/08:00315418!RIV09-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/06/1727), P(IAA400550510), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	6/7
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Řezáč, Jan Vondrášek, Jiří Hobza, Pavel Berka, Karel
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	396889
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/08:00315418
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	salt bridges; ion pairs; protein stabilization; interaction energies; protein dielectric (en)
http://linked.open.../riv/klicoveSlovo	ion pairs protein dielectric protein stabilization interaction energies salt bridges
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[AD46C13D84C8]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Experimental and computational analysis of hydrophobic clusters in thermophilic proteins Accurate calculations of stabilization energies of stacking and hydrogen bonding: nucleic acid bases and proteins
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	73
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Vondrášek, Jiří Řezáč, Jan Berka, Karel Horinek, D.
http://linked.open...ain/vavai/riv/wos	000260536700014
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0010-0765
number of pages	16 (xsd:int)

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