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
Sponsor
Jessica Thomas, Heather Fielding (Purdue University North Central)
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.
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.