About: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	With many new quantum chemistry methods being developed recently, it is clearly critical that highly accurate, well-balanced, reference data for many different atomic and molecular properties be available for the parametrization and validation of these methods. Here, we present such a reference for noncovalent interaction in organic molecules. These are strongly influenced by correlation effects, it is necessary to use computationally expensive high-order wave function methods to describe them accurately, namely CCSD(T)/CBS. Data are presented for 66 molecular complexes, at their reference equilibrium geometries and at 8 points systematically exploring their dissociation curves. The data set was used to test several correlated QM methods, including those parametrized specifically for noncovalent interactions. Among these, the SCS-MI-CCSD method outperforms all other tested methods. With many new quantum chemistry methods being developed recently, it is clearly critical that highly accurate, well-balanced, reference data for many different atomic and molecular properties be available for the parametrization and validation of these methods. Here, we present such a reference for noncovalent interaction in organic molecules. These are strongly influenced by correlation effects, it is necessary to use computationally expensive high-order wave function methods to describe them accurately, namely CCSD(T)/CBS. Data are presented for 66 molecular complexes, at their reference equilibrium geometries and at 8 points systematically exploring their dissociation curves. The data set was used to test several correlated QM methods, including those parametrized specifically for noncovalent interactions. Among these, the SCS-MI-CCSD method outperforms all other tested methods. (en)
Title	S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures (en)
skos:prefLabel	S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures (en)
skos:notation	RIV/61388963:_____/11:00367759!RIV12-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Řezáč, Jan 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	234132
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00367759
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	noncovalent interactions; benchmarking; CCSD(T) (en)
http://linked.open.../riv/klicoveSlovo	CCSD(T) noncovalent interactions benchmarking
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[EBF57DE2F4F9]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Theory and Computation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Regional Centre of Advanced Technologies and Materials Center for biomolecules and complex molecular systems
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	7
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Riley, Kevin Eugene Řezáč, Jan
http://linked.open...ain/vavai/riv/wos	000293662500012
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Modulation of signalling and regulatory pathways in normal and cancer cells
issn	1549-9618
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ct2002946

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