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We investigate the UV absorption spectra of a series of cationic GG peptides (where denotes a guest residue) in aqueous solution and find that only a subset of these spectra show a strong dependence with temperature. To explore whether or not this observation reflects conformational dependencies, we carry out time-dependent density functional calculations for the polyproline II (pPII) and β-strand conformations in implicit and explicit water. We find that the calculated CD spectra for pPII can qualitatively account for the experimental spectra irrespective of the water model. The β-strand UV-CD spectra, however, require the explicit consideration of water. Contrary to conventional wisdom, we find that both the NV and NV band are the envelopes of contributions from multiple transitions that involve more than just the HOMOs and LUMOs of the peptide groups. A natural transition orbital analysis reveals that some of the transitions have a charge-transfer character. The overall manifold of transitions depends on the peptide's backbone conformation, peptide hydration, and side chain of the guest residue. Our results reveal that peptide groups, side chains, and hydration shells must be considered as an entity for a physically valid characterization of UV absorbance and circular dichroism.
This article was published in the following journal.
Name: The journal of physical chemistry. B
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The removal of a circular disk of the cranium. It is performed with a trephine, a small circular saw with a center pin mounted on a hollow metal shaft to which is attached a transverse handle. (Random House Unabridged Dictionary, 2d ed)
A large family of mollusks in the class BIVALVIA, known commonly as scallops. They possess flat, almost circular shells and are found in all seas from shallow water to great depths.
Electronic implements worn on the body as an implant or as an accessory. Examples include wearable diagnostic devices, wearable ACTIVITY TRACKERS, wearable INFUSION PUMPS, wearable computing devices, SENSORY AIDS, and electronic pest repellents.
Analysis of the energy absorbed across a spectrum of x-ray energies/wavelengths to determine the chemical structure and electronic states of the absorbing medium.
Electronic devices that increase the magnitude of a signal's power level or current.