CCL: TD-DFT calculations performed for simulation of peptide CD
- From: "Debopreeti Mukherjee"
- Subject: CCL: TD-DFT calculations performed for simulation of
peptide CD spectrum
- Date: Mon, 9 May 2016 10:36:55 -0400
Sent to CCL by: "Debopreeti Mukherjee" [debopreeti91(-)gmail.com]
I am trying to simulate the CD spectrum of a peptide using TD-DFT. In my
peptide, I expect to see an excitonic coupling band arising as a result of
interactions between two aromatic amino acids (seen from experiment). In
order to calculate the rotational strength of this band, I need to
construct a Hamiltonian based on dipole-dipole interactions between the
aromatic amino acid residues, diagonalize it and then use the eigen vector
components. I would also need the transition dipole moment values
corresponding to each aromatic chromophore.
I ran a TD-DFT calculation (no solvent model, counterpoise for two aromatic
fragments; according to the paper -
and then tried
to use Matlab to construct the matrices. However, I am confused regarding
the rotational strength units and the values also seem way off.
If anyone has done these kind of calculations before, can you please help
Thank you so much.
Email id: debopreeti91#,#gmail.com