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Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F07%3A00092868" target="_blank" >RIV/61388963:_____/07:00092868 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes

  • Original language description

    In the past several years the MP2 method has been used extensively in studies of noncovalent interactions within biological systems such as proteins, DNA/RNA, and protein-ligand complexes. In this work we assess the performance that can be expected of this method, when paired with several different medium and extended basis sets, for the accurate computation of binding energies of hydrogen bonded and dispersion bound biologically derived complexes.

  • Czech name

    Odhad vhodnosti MP2 metody a několika bazí AO pro výpočty interakčních energií biologicky relevantních komplexů s vodíkovou vazbou

  • Czech description

    V minulých letech bylo MP2 metoda intenzívně užívána pro studie nekovalentních komplexů v biologicky zajímavých systémech jako bílkoviny, DNA/RNA a bílkoviny ? ligand komplexy. V této studii určujeme výkonnost MP2 metody za použití několika středních a rozsáhlých bazí AO pro výpočty interakčních energií komplexů s vodíkovou vazbou jakož i patrových komplexů.

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

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2007

  • 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 Physical Chemistry A

  • ISSN

    1089-5639

  • e-ISSN

  • Volume of the periodical

    111

  • Issue of the periodical within the volume

    33

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    7

  • Pages from-to

    8257-8263

  • UT code for WoS article

  • EID of the result in the Scopus database