Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: Ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum chemical calculations

Article Abstract:

The tryptophyl-glycine (Trp-Gly) and tryptophyl-glycyl-glycine (Trp-Gly-Gly) peptides are studied by means of molecular dynamic simulations combined with high-level correlated ab initio quantum chemical and statistical thermodynamic calculations. Common geometrical features are systematically observed for the sequence Trp, Trp-Gly, and Trp-Gly-Gly.

Glycine, Atomic properties

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Molecular simulation study of peptide amphiphile self-assembly

Article Abstract:

The self-assembly of peptide amphiphile (PA) molecules, which is governed by hydrophobic interactions between alkyl tails and a network of hydrogen bonds between peptide blocks, is analyzed. The results have shown that the formation of nanofibers of peptide amphiphiles have obeyed an open association model, resembling living polymerization.

Petroleum Refineries, Petroleum refining, Polymerization, Analysis, Hydrogen bonding, Hydrogen bonds, Chemical properties, Hydrophobic effect

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