Ab initio modeling of amide I coupling in antiparallel beta-sheets and the effect of (super 13)C isotopic labeling on infrared spectra

Article Abstract:

The study demonstrates that the (super 13)C coupling across antiparallel beta-sheet strands can be identified in the absorption spectrum. The interaction between labeled amide groups in different strands can be used as an indicator of local beta-structure formation, because coupling between close-lying C=O groups on opposing chains leads to the largest frequency shifts, yet some alternate placements can lead to intensity enhancements.

User Contributions:

Comment about this article or add new information about this topic:

Comment:  (50-4000 characters)

Name:

E-mail:

Security Code:

Vibrational spectral simulation for peptides of mixed secondary structure: Method comparison with the Trpzip Model Hairpin

Article Abstract:

Infrared absorption and vibrational circular dichroism (IR and VCD) spectra of model fragments of TrpZip style beta-hairpin structures are simulated using density functional theory method. This approach significantly reduces computational times and opens up a wider range of systems that can be studied with a DFT-based approach and is compared to other methods based on uniform repeating sequence.

User Contributions:

Comment about this article or add new information about this topic:

Comment:  (50-4000 characters)

Name:

E-mail:

Security Code:

Simulations of structure and vibrational spectra of deoxyoctanucleotides

Article Abstract:

Combined molecular dynamics and ab initio computations were applied for analysis of infrared absorption and vibrational circular dichroism spectra of deoxyoctanucleotides. Vibrational spectra for the whole octamers including hydrogen-bonded solvent molecules were simulated on the basis of density -functional calculations on small fragments and subsequent transfer of molecular property tensors.

User Contributions:

Comment about this article or add new information about this topic:

Comment:  (50-4000 characters)

Name:

E-mail:

Security Code: