Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F12%3A00057516" target="_blank" >RIV/00216224:14740/12:00057516 - isvavai.cz</a>
Result on the web
<a href="http://onlinelibrary.wiley.com/doi/10.1002/jcc.23081/abstract" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1002/jcc.23081/abstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.23081" target="_blank" >10.1002/jcc.23081</a>
Alternative languages
Result language
angličtina
Original language name
Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models
Original language 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Computational Chemistry
ISSN
0192-8651
e-ISSN
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Volume of the periodical
33
Issue of the periodical within the volume
29
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
2340-2350
UT code for WoS article
000309190800007
EID of the result in the Scopus database
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