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A Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum Mechanical PM6-DH2 Method Accurately Covering Dispersion and H-Bonding: HIV-1 Protease with 22 Ligands

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    SYSNO0351836
    TitleA Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum Mechanical PM6-DH2 Method Accurately Covering Dispersion and H-Bonding: HIV-1 Protease with 22 Ligands
    Author(s) Fanfrlík, Jindřich (UOCHB-X) [610/61] RID, ORCID
    Bronowska, A. K. (DE)
    Řezáč, Jan (UOCHB-X) [610/61] RID, ORCID
    Přenosil, Ondřej (UOCHB-X) [610/61]
    Konvalinka, Jan (UOCHB-X) [220/22] RID, ORCID
    Hobza, Pavel (UOCHB-X) [610/61] RID, ORCID
    Source Title Journal of Physical Chemistry B. Roč. 114, č. 39 (2010), s. 12666-12678. - : American Chemical Society
    Document TypeČlánek v odborném periodiku
    Grant LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
    1M0508 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
    CEZAV0Z40550506 - UOCHB-X (2005-2011)
    Languageeng
    CountryUS
    Keywords protein-ligand scoring * PM6-DH2 * HIV protease
    Permanent Linkhttp://hdl.handle.net/11104/0006178
     
Number of the records: 1  

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