About: 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

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About: 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 Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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)
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)
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)
skos:notation	RIV/61388963:_____/07:00092868!RIV08-AV0-61388963
http://linked.open.../vavai/riv/strany	8257;8263
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/05/0009), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	33
http://linked.open...vai/riv/dodaniDat	2008
http://linked.open...aciTvurceVysledku	Hobza, Pavel Riley, Kevin Eugene
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	410880
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/07:00092868
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	hydrogen bonded complexes; derived complexes; MP2 method (en)
http://linked.open.../riv/klicoveSlovo	MP2 method derived complexes hydrogen bonded complexes
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[6182EDF8A1F1]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Structure and dynamics of DNA nitrogeneous bases, base pairs, oligonucleotides and their complexes with water, ions and drugs
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	111
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Riley, Kevin Eugene
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1089-5639
number of pages	7 (xsd:int)

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