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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

  • Czech description

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

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

  • 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