Resolution of identity density functional theory augmented with an empirical dispersion term (RI-DFT-D): a promising tool for studying isolated small peptides
Language English Country United States Media print-electronic
Document type Journal Article, Research Support, Non-U.S. Gov't, Research Support, U.S. Gov't, Non-P.H.S.
PubMed
17253667
DOI
10.1021/jp066504m
Knihovny.cz E-resources
- MeSH
- Models, Chemical * MeSH
- Dipeptides chemistry isolation & purification MeSH
- Quantum Theory * MeSH
- Oligopeptides chemistry isolation & purification MeSH
- Sensitivity and Specificity MeSH
- Spectrophotometry, Infrared methods MeSH
- Thermodynamics MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Research Support, U.S. Gov't, Non-P.H.S. MeSH
- Names of Substances
- Dipeptides MeSH
- glycyltryptophan MeSH Browser
- Oligopeptides MeSH
- tryptophyl-glycyl-glycine MeSH Browser
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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