Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides.
Resolution of identity standard density functional theory augmented with a damped empirical dispersion term (RI-DFT-D) calculations have been carried out on a set of lowest energy minima of tryptophyl-glycine (Trp-Gly) and tryptophyl-glycyl-glycine (Trp-Gly-Gly) peptides. RI-DFT-D (TPSS/TZVP) results are in excellent agreement with benchmark data based on the CCSD(T) method. Experimental spectra could be assigned according to the calculated IR frequencies. Central processing unit (CPU) time requirements are only slightly higher than those needed for the DFT calculations. Consequently, RI-DFT-D theory seems to be a promising methodology for studying oligopeptides with accuracy comparable to ab initio quantum chemical calculations.
Cerný
Jirí
J
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, 166 10 Prague 6, Czech Republic.
Jurecka
Petr
P
Hobza
Pavel
P
Valdés
Haydée
H
D004151:Dipeptides / Q000737:chemistry* / Q000302:isolation & purification*; D008956:Models, Chemical; D009842:Oligopeptides / Q000737:chemistry* / Q000302:isolation & purification*; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D013055:Spectrophotometry, Infrared / Q000379:methods; D013816:Thermodynamics
D004151:Dipeptides; D009842:Oligopeptides; C061592:tryptophyl-glycyl-glycine; C032120:glycyltryptophan