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How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acida and ligand-amino acids in proteins
- 1.0369237 - ÚOCHB 2012 RIV CZ eng J - Journal Article
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
R&D Projects: GA ČR GAP208/10/0725; GA MŠMT(CZ) LH11020; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50520701
Keywords : pair interactions * amino acids * protein stabilisation * peptides * correlated ab initio methods
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.283, year: 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.
Permanent Link: http://hdl.handle.net/11104/0203354
Number of the records: 1