About: True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of GuanineĎCytosine, AdenineĎThymine and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Exp...     Goto   Sponge   NotDistinct   Permalink

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Description
  • Planární a vodíkem vázané a patrové struktury guanin cytosinu (G C), adenin thyminu (A T), 9-metylguanin 1- metylcitosinu (mG mC) a 9- metyladenin 1- metylthyminu (mA mT) byly optimalizovány na RI – MP2 úrovni za požití sady bází TZVPP ([5s3p2d1f/3s2p1d]). Planární vodíkem vázané struktury G C, mG mC a A T odpovídají Watsonovu-Crickovu uspořádání, na rozdíl od mA mT se strukturou podle Hoogsteena. Stabilizační energie pro všechny struktury byly stanoveny jako součet limitů kompletní sady bází MP2 energií a korekčního členu. (.DELTA. ECCSDCT) - .DELTA. EMP2) vypočítaného pomocí sady bází cc-pVDZ (0,25, 0,15). Limit kompletní sady bází MP2 energií byl určen dvoubodovou extrapolací za použití aug-cc-pVXZ sad bází pro X=D a T, a T a Q. Tato procedura je nezbytná, protože MP2 interakční energie daných komplexů konverguje dosti pomalu a je proto důležité zahrnout extrapolaci k limitu kompletní sady bází. (cs)
  • Planar H-bonded and stacked structures of guanineĎcytosine (GĎC), adenineĎthymine (AĎT), 9-methylguanineĎ1-methylcytosine (mGĎmC) and 9-methyladenineĎ1-methylthymine (mAĎmT) were optimized at the RI-MP2 level using the TZVPP ([5s3p2d1f/3s2p1d]) basis set. Planar H-bonded structures of GĎC, mGĎmC and AĎT correspond to the Watson-Crick (WC) arrangement, in contrast to mAĎmT for which the Hoogsteen (H) structure is found. Stabilization energies for all structures were determined as the sum of the complete basis set limit of MP2 energies and a (.DELTA.ECCSD(T) - .DELTA.EMP2) correction term evaluated with the cc-pVDZ(0.25, 0.15) basis set. The complete basis set limit of MP2 energies was determined by two-point extrapolation using the aug-cc-pVXZ basis sets for X=D and T, and T and Q. This procedure is required since the convergency of the MP2 interaction energy for the present complexes is rather slow and it is thus important to include the extrapolation to the complete basis set limit.
  • Planar H-bonded and stacked structures of guanineĎcytosine (GĎC), adenineĎthymine (AĎT), 9-methylguanineĎ1-methylcytosine (mGĎmC) and 9-methyladenineĎ1-methylthymine (mAĎmT) were optimized at the RI-MP2 level using the TZVPP ([5s3p2d1f/3s2p1d]) basis set. Planar H-bonded structures of GĎC, mGĎmC and AĎT correspond to the Watson-Crick (WC) arrangement, in contrast to mAĎmT for which the Hoogsteen (H) structure is found. Stabilization energies for all structures were determined as the sum of the complete basis set limit of MP2 energies and a (.DELTA.ECCSD(T) - .DELTA.EMP2) correction term evaluated with the cc-pVDZ(0.25, 0.15) basis set. The complete basis set limit of MP2 energies was determined by two-point extrapolation using the aug-cc-pVXZ basis sets for X=D and T, and T and Q. This procedure is required since the convergency of the MP2 interaction energy for the present complexes is rather slow and it is thus important to include the extrapolation to the complete basis set limit. (en)
Title
  • True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of GuanineĎCytosine, AdenineĎThymine and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Exp...
  • True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of GuanineĎCytosine, AdenineĎThymine and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Exp... (en)
  • Skutečné stabilizační energie optimálních planárních vodíkem vázaných patrových struktur guanin cytosinu, adenin thyminu a jejich 9- a 1- metyl derivátů: Výpočty kompletní sady bází na úrovni MP2 a CCSD (T) a srovnání s experimentem (cs)
skos:prefLabel
  • True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of GuanineĎCytosine, AdenineĎThymine and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Exp...
  • True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of GuanineĎCytosine, AdenineĎThymine and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels and Comparison with Exp... (en)
  • Skutečné stabilizační energie optimálních planárních vodíkem vázaných patrových struktur guanin cytosinu, adenin thyminu a jejich 9- a 1- metyl derivátů: Výpočty kompletní sady bází na úrovni MP2 a CCSD (T) a srovnání s experimentem (cs)
skos:notation
  • RIV/61388955:_____/03:00100821!RIV/2005/AV0/A54005/N
http://linked.open.../vavai/riv/strany
  • 15608;15613
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika
  • 50
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
  • 631619
http://linked.open...ai/riv/idVysledku
  • RIV/61388955:_____/03:00100821
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • H-bonded; guanine; cytosine (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [82968D395304]
http://linked.open...i/riv/nazevZdroje
  • Journal of the American Chemical Society
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
  • 125
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Jurečka, Petr
http://linked.open...n/vavai/riv/zamer
issn
  • 0002-7863
number of pages
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