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- W2103756488 abstract "Abstract The free‐energy surface (FES) of glycyl‐phenylalanyl‐alanine (GFA) tripeptide was explored by molecular dynamics (MD) simulations in combination with high‐level correlated ab initio quantum chemical calculations and metadynamics. Both the MD and metadynamics employed the tight‐binding DFT‐D method instead of the AMBER force field, which yielded inaccurate results. We classified the minima localised in the FESs as follows: a) the backbone‐conformational arrangement; and b) the existence of a COOH⋅⋅⋅OC intramolecular H‐bond (families CO 2 H free and CO 2 H bonded ). Comparison with experimental results showed that the most stable minima in the FES correspond to the experimentally observed structures. Remarkably, however, we did not observe experimentally the CO 2 H bonded family (also predicted by metadynamics), although its stability is comparable to that of the CO 2 H free structures. This fact was explained by the former's short excited‐state lifetime. We also carried out ab initio calculations using DFT‐D and the M06‐2X functional. The importance of the dispersion energy in stabilising peptide conformers is well reflected by our pioneer analysis using the DFT‐SAPT method to explore the nature of the backbone/side‐chain interactions." @default.
- W2103756488 created "2016-06-24" @default.
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- W2103756488 date "2008-05-20" @default.
- W2103756488 modified "2023-10-18" @default.
- W2103756488 title "Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide: Experiment and Theory" @default.
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- W2103756488 doi "https://doi.org/10.1002/chem.200800085" @default.
- W2103756488 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18421727" @default.
- W2103756488 hasPublicationYear "2008" @default.
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