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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.
- 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. (en)
- 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. (cs)
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Title
| - 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 (cs)
- Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies (en)
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skos:prefLabel
| - 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 (cs)
- Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies (en)
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skos:notation
| - RIV/61388963:_____/07:00086036!RIV08-AV0-61388963
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http://linked.open.../vavai/riv/strany
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GA203/05/0009), P(LC512), Z(AV0Z40550506)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/07:00086036
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - IR spectrum; guanine; deoxyguanosine (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Physical Chemistry Chemical Physics
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Hobza, Pavel
- Kabeláč, Martin
- Valdes, Haydee
- Cramer, Ch. J.
- Sherer, E. C.
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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