The increasing ability of computational methods to predict dispersion interactions and other intramolecular attractions facilitates the relatively fast comparison of molecular structures such as peptides. While these computational results cannot yet serve as a substitute for experimental investigations, they can be used to direct limited experimental time and resources towards potentially interesting subjects.<br/><br/>Low energy structures for the set of capped dipeptides containing two aromatic rings (FF, YY, WW, FY, YF, WF, FW, WY, YW) were calculated using molecular dynamics simulations followed by B3LYP-DCP calculations in which dispersion correcting potentials (DCP) are applied to account for dispersion interactions between the rings.<br/><br/>Results for each dipeptide were compared to one another and to experimentally determined structures for FF and WY to determine the effect of substitution of the phenol and indole groups for the phenyl group of phenylalanine and identify comparisons for further experimental study.

Comparison of the set of dipeptides containing two aromatic rings

251st National Meeting (2016)

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