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Statements

Subject Item
n2:RIV%2F00216224%3A14740%2F12%3A00057516%21RIV13-GA0-14740___
rdf:type
n13:Vysledek skos:Concept
rdfs:seeAlso
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23081/abstract
dcterms:description
The linear interaction energy (LIE) method to compute binding free energies is applied to lectin-monosaccharide complexes. Here, we calculate the binding free energies of monosaccharides to the Ralstonia solanacearum lectin (RSL) and the Pseudomonas aeruginosa lectin-II (PA-IIL). The standard LIE model performs very well for RSL, whereas the PA-IIL system, where ligand binding involves two calcium ions, presents a major challenge. To overcome this, we explore a new variant of the LIE model, where ligand–metal ion interactions are scaled separately. This model also predicts the saccharide binding preference of PA-IIL on mutation of the receptor, which may be useful for protein engineering of lectins. The linear interaction energy (LIE) method to compute binding free energies is applied to lectin-monosaccharide complexes. Here, we calculate the binding free energies of monosaccharides to the Ralstonia solanacearum lectin (RSL) and the Pseudomonas aeruginosa lectin-II (PA-IIL). The standard LIE model performs very well for RSL, whereas the PA-IIL system, where ligand binding involves two calcium ions, presents a major challenge. To overcome this, we explore a new variant of the LIE model, where ligand–metal ion interactions are scaled separately. This model also predicts the saccharide binding preference of PA-IIL on mutation of the receptor, which may be useful for protein engineering of lectins.
dcterms:title
Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models
skos:prefLabel
Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models
skos:notation
RIV/00216224:14740/12:00057516!RIV13-GA0-14740___
n13:predkladatel
n16:orjk%3A14740
n3:aktivita
n4:P
n3:aktivity
P(ED1.1.00/02.0068), P(GD301/09/H004), P(ME08008)
n3:cisloPeriodika
29
n3:dodaniDat
n18:2013
n3:domaciTvurceVysledku
n8:4347374 n8:3897672
n3:druhVysledku
n19:J
n3:duvernostUdaju
n12:S
n3:entitaPredkladatele
n15:predkladatel
n3:idSjednocenehoVysledku
128292
n3:idVysledku
RIV/00216224:14740/12:00057516
n3:jazykVysledku
n20:eng
n3:klicovaSlova
free energy; saccharides; linear interaction energy; molecular dynamics; Ralstonia solanacearum lectin; Pseudomonas aeruginosa lectin-II
n3:klicoveSlovo
n10:Pseudomonas%20aeruginosa%20lectin-II n10:Ralstonia%20solanacearum%20lectin n10:molecular%20dynamics n10:linear%20interaction%20energy n10:saccharides n10:free%20energy
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[85D01CF4E500]
n3:nazevZdroje
Journal of Computational Chemistry
n3:obor
n11:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
4
n3:projekt
n17:GD301%2F09%2FH004 n17:ED1.1.00%2F02.0068 n17:ME08008
n3:rokUplatneniVysledku
n18:2012
n3:svazekPeriodika
33
n3:tvurceVysledku
Sund, Johan Koča, Jaroslav Aqvist, Johan Mishra, Sushil Kumar
n3:wos
000309190800007
s:issn
0192-8651
s:numberOfPages
11
n21:doi
10.1002/jcc.23081
n5:organizacniJednotka
14740