About: How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	To determine reasonably which amino acid side chain contributes significantly to the stability of a protein or to the stability of a protein–ligand complex is not a straightforward task. We suggest a partial but systematic solution of the problem by a specific fragmentation of a protein chain into blocks of single amino acid side chains with their corresponding backbone part. The reference data obtained by the RI-MP2 method with the cc-pVDZ basis set were compared with RIDFT, RIDFT augmented by the dispersion term, SCC-DFTB-D and Hartree–Fock calculations. To determine reasonably which amino acid side chain contributes significantly to the stability of a protein or to the stability of a protein–ligand complex is not a straightforward task. We suggest a partial but systematic solution of the problem by a specific fragmentation of a protein chain into blocks of single amino acid side chains with their corresponding backbone part. The reference data obtained by the RI-MP2 method with the cc-pVDZ basis set were compared with RIDFT, RIDFT augmented by the dispersion term, SCC-DFTB-D and Hartree–Fock calculations. (en)
Title	How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins (en)
skos:prefLabel	How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins (en)
skos:notation	RIV/86652036:_____/11:00369237!RIV12-AV0-86652036
http://linked.open...avai/predkladatel	Biotechnologický ústav AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/10/0725), P(LC512), P(LH11020), Z(AV0Z40550506), Z(AV0Z50520701)
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Černý, Jiří
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	Biotechnologický ústav AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	202821
http://linked.open...ai/riv/idVysledku	RIV/86652036:_____/11:00369237
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	pair interactions; amino acids; protein stabilisation; peptides; correlated ab initio methods (en)
http://linked.open.../riv/klicoveSlovo	peptides amino acids correlated ab initio methods pair interactions protein stabilisation
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[A35112120E50]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Systematic mapping of the conformational space of short peptides through molecular dynamics simulation - a way to understanding of protein structure formation. Studium mezimolekulových interakcí v molekulových krystalech a proteinech
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	76
http://linked.open...iv/tvurceVysledku	Vondrášek, Jiří Černý, Jiří Dobeš, P. Klusák, Vojtěch
http://linked.open...ain/vavai/riv/wos	000290280100016
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Establishing of the Biotechnology Institute ASCR
issn	0010-0765
number of pages	14 (xsd:int)
http://bibframe.org/vocab/doi	10.1135/cccc2011033
is http://linked.open...avai/riv/vysledek of	How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins

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