Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides
Jazyk angličtina Země Spojené státy americké Médium print-electronic
Typ dokumentu časopisecké články, práce podpořená grantem, Research Support, U.S. Gov't, Non-P.H.S.
PubMed
17253667
DOI
10.1021/jp066504m
Knihovny.cz E-zdroje
- MeSH
- chemické modely * MeSH
- dipeptidy chemie izolace a purifikace MeSH
- kvantová teorie * MeSH
- oligopeptidy chemie izolace a purifikace MeSH
- senzitivita a specificita MeSH
- spektrofotometrie infračervená metody MeSH
- termodynamika MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Research Support, U.S. Gov't, Non-P.H.S. MeSH
- Názvy látek
- dipeptidy MeSH
- glycyltryptophan MeSH Prohlížeč
- oligopeptidy MeSH
- tryptophyl-glycyl-glycine MeSH Prohlížeč
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.
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