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rdf:type
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Description
| - In the past several years the MP2 method has been used extensively in studies of noncovalent interactions within biological systems such as proteins, DNA/RNA, and protein-ligand complexes. In this work we assess the performance that can be expected of this method, when paired with several different medium and extended basis sets, for the accurate computation of binding energies of hydrogen bonded and dispersion bound biologically derived complexes.
- In the past several years the MP2 method has been used extensively in studies of noncovalent interactions within biological systems such as proteins, DNA/RNA, and protein-ligand complexes. In this work we assess the performance that can be expected of this method, when paired with several different medium and extended basis sets, for the accurate computation of binding energies of hydrogen bonded and dispersion bound biologically derived complexes. (en)
- V minulých letech bylo MP2 metoda intenzívně užívána pro studie nekovalentních komplexů v biologicky zajímavých systémech jako bílkoviny, DNA/RNA a bílkoviny – ligand komplexy. V této studii určujeme výkonnost MP2 metody za použití několika středních a rozsáhlých bazí AO pro výpočty interakčních energií komplexů s vodíkovou vazbou jakož i patrových komplexů. (cs)
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Title
| - Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes
- Odhad vhodnosti MP2 metody a několika bazí AO pro výpočty interakčních energií biologicky relevantních komplexů s vodíkovou vazbou (cs)
- Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes (en)
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skos:prefLabel
| - Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes
- Odhad vhodnosti MP2 metody a několika bazí AO pro výpočty interakčních energií biologicky relevantních komplexů s vodíkovou vazbou (cs)
- Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes (en)
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skos:notation
| - RIV/61388963:_____/07:00092868!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:_____/07:00092868
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - hydrogen bonded complexes; derived complexes; MP2 method (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry A
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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
- Riley, Kevin Eugene
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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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