About: Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models

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About: Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models Goto Sponge NotDistinct Permalink

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

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://onlinelibrary.wiley.com/doi/10.1002/jcc.23081/abstract
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. (en)
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 (en)
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 (en)
skos:notation	RIV/00216224:14740/12:00057516!RIV13-GA0-14740___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(GD301/09/H004), P(ME08008)
http://linked.open...iv/cisloPeriodika	29
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Koča, Jaroslav Mishra, Sushil Kumar
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	Masarykova univerzita / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	128292
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/12:00057516
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	free energy; saccharides; linear interaction energy; molecular dynamics; Ralstonia solanacearum lectin; Pseudomonas aeruginosa lectin-II (en)
http://linked.open.../riv/klicoveSlovo	molecular dynamics saccharides Pseudomonas aeruginosa lectin-II Ralstonia solanacearum lectin linear interaction energy free energy
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[85D01CF4E500]
http://linked.open...i/riv/nazevZdroje	Journal of Computational Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Central european institute of technology Molecular and structural biology of selected antitumor drugs. From mechanistic studies to chemotherapy of tumors Design of Carbohydrates and Glycomimetics as Antibacterial and Antiviral Drugs
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	33
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Aqvist, Johan Mishra, Sushil Kumar Sund, Johan
http://linked.open...ain/vavai/riv/wos	000309190800007
issn	0192-8651
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/jcc.23081
http://localhost/t...ganizacniJednotka	14740

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