Počet záznamů: 1

How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins

  1. 1.
    0369237 - UOCHB-X 2012 RIV CZ eng J - Článek v odborném periodiku
    Klusák, Vojtěch - Dobeš, P. - Černý, Jiří - Vondrášek, Jiří
    How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins.
    Collection of Czechoslovak Chemical Communications. Roč. 76, č. 5 (2011), s. 605-618 ISSN 0010-0765
    Grant CEP: GA ČR GAP208/10/0725; GA MŠk(CZ) LH11020; GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506; CEZ:AV0Z50520701
    Klíčová slova: pair interactions * amino acids * protein stabilisation * peptides * correlated ab initio methods
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.283, rok: 2011

    To determine reasonably which amino acid side chain contributes significantly to the stability of a protein or to the stability of a protein–ligand complex is not a straightforward task. We suggest a partial but systematic solution of the problem by a specific fragmentation of a protein chain into blocks of single amino acid side chains with their corresponding backbone part. The reference data obtained by the RI-MP2 method with the cc-pVDZ basis set were compared with RIDFT, RIDFT augmented by the dispersion term, SCC-DFTB-D and Hartree–Fock calculations.
    Trvalý link: http://hdl.handle.net/11104/0203354