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  • Volná energie disociace duplexu DNA, získaná experimentálně, byla srovnána s párovými interakčními energiemi bází DNA a jejich solvatační volnou energií. Interakční energie byly počítány nedávno vyvinutou metodou RI-DFT-D, solvatace pomocí dielektrického modelu C-PCM. Bylo otestováno několik modelů korelujících experimentální volné energie disociace duplexu s vypočtenými energiemi. Model zahrnující všechny spočtené příspěvky je schopen velice dobře předpovídat stabilitu DNA. Rozbor výsledků navíc ukazuje relativní důležitost jednotlivých příspěvků ke stabilitě struktury DNA a ukazuje zásadní roli patrových disperzních interakcí. (cs)
  • Experimental unwinding free energy of 128 DNA octamers was correlated with the sum of interaction energies among DNA bases and their solvation energies. The former energies were determined with the recently developed RI-DFT-D procedure. The solvation energy was determined using a C-PCM continuum solvent at HF level calculations. Various models were adopted to correlate theoretical energies with experimental unwinding free energies. The most advanced model yielded very close correlation. Analysis of the theoretical results has shown the importance of inter- and intramolecular stacking energies, and especially the latter term plays a key role in determining the DNA duplex stabilization.
  • Experimental unwinding free energy of 128 DNA octamers was correlated with the sum of interaction energies among DNA bases and their solvation energies. The former energies were determined with the recently developed RI-DFT-D procedure. The solvation energy was determined using a C-PCM continuum solvent at HF level calculations. Various models were adopted to correlate theoretical energies with experimental unwinding free energies. The most advanced model yielded very close correlation. Analysis of the theoretical results has shown the importance of inter- and intramolecular stacking energies, and especially the latter term plays a key role in determining the DNA duplex stabilization. (en)
Title
  • On the nature of DNA - duplex stability
  • O povaze stability dvojšroubovice DNA (cs)
  • On the nature of DNA - duplex stability (en)
skos:prefLabel
  • On the nature of DNA - duplex stability
  • O povaze stability dvojšroubovice DNA (cs)
  • On the nature of DNA - duplex stability (en)
skos:notation
  • RIV/61388963:_____/07:00090252!RIV08-AV0-61388963
http://linked.open.../vavai/riv/strany
  • 2983;2989
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA203/05/0009), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • 10
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 439401
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/07:00090252
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • DNA stability; density functional calculations; dispersion interaction (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV
  • [53BE8A4AE206]
http://linked.open...i/riv/nazevZdroje
  • Chemistry - A European Journal
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
  • 13
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Řezáč, Jan
http://linked.open...n/vavai/riv/zamer
issn
  • 0947-6539
number of pages
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