"14"^^ . "RIV/86652036:_____/11:00369237" . "How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins" . . . "[A35112120E50]" . . . "P(GAP208/10/0725), P(LC512), P(LH11020), Z(AV0Z40550506), Z(AV0Z50520701)" . "pair interactions; amino acids; protein stabilisation; peptides; correlated ab initio methods"@en . "To determine reasonably which amino acid side chain contributes significantly to the stability of a protein or to the stability of a protein\u2013ligand 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\u2013Fock calculations." . "Collection of Czechoslovak Chemical Communications" . . . . "Klus\u00E1k, Vojt\u011Bch" . . . . "CZ - \u010Cesk\u00E1 republika" . "10.1135/cccc2011033" . "202821" . "How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins"@en . . "0010-0765" . . "Vondr\u00E1\u0161ek, Ji\u0159\u00ED" . . "4"^^ . "76" . . . "1"^^ . "How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins"@en . "To determine reasonably which amino acid side chain contributes significantly to the stability of a protein or to the stability of a protein\u2013ligand 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\u2013Fock calculations."@en . . . . "5" . . "RIV/86652036:_____/11:00369237!RIV12-AV0-86652036" . "How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins" . . "Dobe\u0161, P." . "000290280100016" . . "\u010Cern\u00FD, Ji\u0159\u00ED" . . .