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doGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00481749" target="_blank" >RIV/61388963:_____/17:00481749 - isvavai.cz</a>

  • Result on the web

    <a href="http://pubs.acs.org/doi/full/10.1021/acs.jcim.7b00237" target="_blank" >http://pubs.acs.org/doi/full/10.1021/acs.jcim.7b00237</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acs.jcim.7b00237" target="_blank" >10.1021/acs.jcim.7b00237</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    doGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS

  • Original language description

    Carbohydrates constitute a structurally and functionally diverse group of biological molecules and macromolecules. In cells they are involved in, e.g., energy storage, signaling, and cellcell recognition. All of these phenomena take place in atomistic scales, thus atomistic simulation would be the method of choice to explore how carbohydrates function. However, the progress in the field is limited by the lack of appropriate tools for preparing carbohydrate structures and related topology files for the simulation models. Here we present tools that fill this gap. Applications where the tools discussed in this paper are particularly useful include, among others, the preparation of structures for glycolipids, nanocellulose, and glycans linked to glycoproteins. The molecular structures and simulation files generated by the tools are compatible with GROMACS.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2017

  • 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 Chemical Information and Modeling

  • ISSN

    1549-9596

  • e-ISSN

  • Volume of the periodical

    57

  • Issue of the periodical within the volume

    10

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    6

  • Pages from-to

    2401-2406

  • UT code for WoS article

    000413796500002

  • EID of the result in the Scopus database

    2-s2.0-85031999962