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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F07%3A00086036%21RIV08-AV0-61388963
rdf:type
n10:Vysledek skos:Concept
dcterms:description
A new database of nucleic acid base trimers has been developed that includes 141 geometries and tabilization energies obtained at the RI-MP2 level of theory with the TZVPP basis set. Compared to previously compiled biologically oriented databases, this new construct includes onsiderably more complicated structures; the various intermolecular interactions in the trimers are quite heterogeneous and in particular include simultaneous hydrogen bonding and stacking interactions, which is similar to the situation in actual biopolymers Various DFT functional were tested to reproduce the interaction energies nad geometries. The best reproduction of the BSSE corrected RI-MP2 stabilization energies was achieved by the TPSS functional combined with empirical dispersion; removal of the dispersion correction leads to significantly degraded performance. V článku je představena nová testovací database obsahující geometrie a interakční energie 141 trimerů bází nukleových kyselin vypočtených na RI-MP2 úrovni. Oproti dříve publikovaným databnázím tato database je mnohem heterogennejší, protože obsahuje systémy, ve kterých jsou přítomny různé typy interakcí pohromadě. Z DFT funkcionýů jsou výsledky nejlépe reprodukovány TPSS funkcionálem s empirickým zahrnutím disperzní energie. A new database of nucleic acid base trimers has been developed that includes 141 geometries and tabilization energies obtained at the RI-MP2 level of theory with the TZVPP basis set. Compared to previously compiled biologically oriented databases, this new construct includes onsiderably more complicated structures; the various intermolecular interactions in the trimers are quite heterogeneous and in particular include simultaneous hydrogen bonding and stacking interactions, which is similar to the situation in actual biopolymers Various DFT functional were tested to reproduce the interaction energies nad geometries. The best reproduction of the BSSE corrected RI-MP2 stabilization energies was achieved by the TPSS functional combined with empirical dispersion; removal of the dispersion correction leads to significantly degraded performance.
dcterms:title
Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies Srovnávací RI-MP2 databáze geometrií a interakčních energií trimerů bází nukleových kyselin. Jak jsou přesně jsou DFT metody schopny reprodukovat získaná data
skos:prefLabel
Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies Srovnávací RI-MP2 databáze geometrií a interakčních energií trimerů bází nukleových kyselin. Jak jsou přesně jsou DFT metody schopny reprodukovat získaná data
skos:notation
RIV/61388963:_____/07:00086036!RIV08-AV0-61388963
n3:strany
5000;5008
n3:aktivita
n4:P n4:Z
n3:aktivity
P(GA203/05/0009), P(LC512), Z(AV0Z40550506)
n3:cisloPeriodika
36
n3:dodaniDat
n17:2008
n3:domaciTvurceVysledku
n8:2932016 n8:1890646 Valdes, Haydee
n3:druhVysledku
n9:J
n3:duvernostUdaju
n12:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
411520
n3:idVysledku
RIV/61388963:_____/07:00086036
n3:jazykVysledku
n16:eng
n3:klicovaSlova
IR spectrum; guanine; deoxyguanosine
n3:klicoveSlovo
n13:guanine n13:IR%20spectrum n13:deoxyguanosine
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[24750068F6F4]
n3:nazevZdroje
Physical Chemistry Chemical Physics
n3:obor
n7:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
5
n3:projekt
n15:LC512 n15:GA203%2F05%2F0009
n3:rokUplatneniVysledku
n17:2007
n3:svazekPeriodika
9
n3:tvurceVysledku
Valdes, Haydee Cramer, Ch. J. Hobza, Pavel Kabeláč, Martin Sherer, E. C.
n3:zamer
n18:AV0Z40550506
s:issn
1463-9076
s:numberOfPages
9