Chemistry

Application of the B3LYP-DCP Method to Peptides

Document Type

Oral Presentation

Location

Indianapolis, IN

Start Date

10-4-2015 11:15 AM

End Date

10-4-2015 12:00 PM

Description

We calculated the structures of two capped dipeptides containing aromatic rings using two different computational methods. Peptides with aromatic rings, such as acetyl tryptophan tyrosinamide and acetyl phenylalanine phenylalamide, can have hydrogen bonds, dispersion interactions or both. The type of interaction that dominates affects the overall structure of a peptide or protein, and therefore, its function.

The M05-2X method is widely used to account for dispersion interactions. However, DiLabio & coworkers have come up with a method for appending dispersion correctional potentials (DCP) to B3LYP input files.

We have determined that for small peptides, B3LYP-DCP successfully identifies the experimental results and is significantly faster than the M05-2X method. It can also be implemented within many existing quantum chemistry programs without any programming knowledge by appending the DCP information to the input file.

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Apr 10th, 11:15 AM Apr 10th, 12:00 PM

Application of the B3LYP-DCP Method to Peptides

Indianapolis, IN

We calculated the structures of two capped dipeptides containing aromatic rings using two different computational methods. Peptides with aromatic rings, such as acetyl tryptophan tyrosinamide and acetyl phenylalanine phenylalamide, can have hydrogen bonds, dispersion interactions or both. The type of interaction that dominates affects the overall structure of a peptide or protein, and therefore, its function.

The M05-2X method is widely used to account for dispersion interactions. However, DiLabio & coworkers have come up with a method for appending dispersion correctional potentials (DCP) to B3LYP input files.

We have determined that for small peptides, B3LYP-DCP successfully identifies the experimental results and is significantly faster than the M05-2X method. It can also be implemented within many existing quantum chemistry programs without any programming knowledge by appending the DCP information to the input file.