dc.creatorVila, Jorge Alberto
dc.creatorArnautova, Yelena A.
dc.creatorMartín, Osvaldo Antonio
dc.creatorScheraga, Harold A.
dc.date.accessioned2017-12-21T20:39:44Z
dc.date.available2017-12-21T20:39:44Z
dc.date.created2017-12-21T20:39:44Z
dc.date.issued2014-02
dc.identifierVila, Jorge Alberto; Arnautova, Yelena A.; Martín, Osvaldo Antonio; Scheraga, Harold A.; Are accurate computations of the 13C' shielding feasible at the DFT level of theory?; Wiley; Journal Of Computational Chemistry; 35; 4; 2-2014; 309-312
dc.identifier0192-8651
dc.identifierhttp://hdl.handle.net/11336/31301
dc.identifierCONICET Digital
dc.identifierCONICET
dc.description.abstractThe goal of this study is twofold. First, to investigate the relative influence of the main structural factors affecting the computation of the 13C0 shielding, namely, the conformation of the residue itself and the next nearest-neighbor effects. Second, to determine whether calculation of the 13C0 shielding at the density functional level of theory (DFT), with an accuracy similar to that of the 13Ca shielding, is feasible with the existing computational resources. The DFT calculations, carried out for a large number of possible conformations of the tripeptide Ac-GXY-NMe, with different combinations of X and Y residues, enable us to conclude that the accurate computation of the 13C0 shielding for a given residue X depends on the: (i) (/,w) backbone torsional angles of X; (ii) side-chain conformation of X; (iii) (/,w) torsional angles of Y; and (iv) identity of residue Y. Consequently, DFT-based quantum mechanical calculations of the 13C0 shielding, with all these factors taken into account, are two orders of magnitude more CPU demanding than the computation, with similar accuracy, of the 13Ca shielding. Despite not considering the effect of the possible hydrogen bond interaction of the carbonyl oxygen, this work contributes to our general understanding of the main structural factors affecting the accurate computation of the 13C0 shielding in proteins and may spur significant progress in effort to develop new validation methods for protein structures.
dc.languageeng
dc.publisherWiley
dc.relationinfo:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/jcc.23499/abstract
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/jcc.23499
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectDft-Computation of Shielding
dc.subjectProtein Validation
dc.subjectProtein Determination
dc.subjectFactors Affecting Shielding Computation
dc.subjectHeavy Nuclei Shielding
dc.titleAre accurate computations of the 13C' shielding feasible at the DFT level of theory?
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


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