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Statements

Subject Item
n2:RIV%2F86652036%3A_____%2F11%3A00369237%21RIV12-AV0-86652036
rdf:type
n11:Vysledek skos:Concept
dcterms: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.
dcterms: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
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
skos:notation
RIV/86652036:_____/11:00369237!RIV12-AV0-86652036
n11:predkladatel
n13:ico%3A86652036
n4:aktivita
n9:P n9:Z
n4:aktivity
P(GAP208/10/0725), P(LC512), P(LH11020), Z(AV0Z40550506), Z(AV0Z50520701)
n4:cisloPeriodika
5
n4:dodaniDat
n18:2012
n4:domaciTvurceVysledku
n8:5461162
n4:druhVysledku
n20:J
n4:duvernostUdaju
n19:S
n4:entitaPredkladatele
n6:predkladatel
n4:idSjednocenehoVysledku
202821
n4:idVysledku
RIV/86652036:_____/11:00369237
n4:jazykVysledku
n10:eng
n4:klicovaSlova
pair interactions; amino acids; protein stabilisation; peptides; correlated ab initio methods
n4:klicoveSlovo
n7:correlated%20ab%20initio%20methods n7:amino%20acids n7:peptides n7:protein%20stabilisation n7:pair%20interactions
n4:kodStatuVydavatele
CZ - Česká republika
n4:kontrolniKodProRIV
[A35112120E50]
n4:nazevZdroje
Collection of Czechoslovak Chemical Communications
n4:obor
n15:CF
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
4
n4:projekt
n14:LH11020 n14:GAP208%2F10%2F0725 n14:LC512
n4:rokUplatneniVysledku
n18:2011
n4:svazekPeriodika
76
n4:tvurceVysledku
Klusák, Vojtěch Vondrášek, Jiří Dobeš, P. Černý, Jiří
n4:wos
000290280100016
n4:zamer
n12:AV0Z50520701 n12:AV0Z40550506
s:issn
0010-0765
s:numberOfPages
14
n16:doi
10.1135/cccc2011033