Deprotonated thymine can exist in two different forms, depending on which of its two N sites is deprotonated: N1[T–H] or N3[T–H] . Here we report a photodetachment study of the N1[T–H] isomer cooled in a cryogenic ion trap and the observation of an excited dipole-bound state. Eighteen vibrational levels of the dipole-bound state are observed, and its vibrational ground state is found to be 238 ...

We report the first measurement of the vibrational Stark effect in a protein, providing quantitative information on the sensitivity of a vibrational transition to an applied electric field. This can be used to interpret changes in the vibrational frequency that are often observed when amino acids are changed or when a protein undergoes a structural change in terms of the change in the internal ...

We report a series of time-resolved infrared absorption studies on chlorine dioxide (OClO) dissolved in H2O, D2O, and acetonitrile. Following the photoexcitation at 401 nm, the evolution in optical density for frequencies corresponding to asymmetric stretch of OClO is measured with a time resolution of 120+/-50 fs. The experimentally determined optical-density evolution is compared with theoret...

the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...

Alanine tripeptide is a good model molecule to analyze a conformational distribution of an unstructured peptide backbone, to study a competition between the intraand intermolecular hydrogen-bonding, as well as the favourable solvation conditions. In our work, we used three different spectroscopic techniques, the Raman and infrared (IR) spectroscopy, and the vibrational circular dichroism (VCD) ...

A theoretical framework for predicting low frequency Raman vibrational spectra of viral capsids is presented and applied to the M13 bacteriophage. The method uses a continuum elastic theory for the vibrational modes and a bond-charge polarizability model of an amorphous material to roughly predict the Raman intensities. Comparison is made to experimental results for the M13 bacteriophage virus.

Spectrally resolved infrared stimulated vibrational echo experiments are used to measure the vibrational dephasing of a CO ligand bound to the heme cofactor in two mutated forms of the cytochrome c552 from Hydrogenobacter thermophilus. The first mutant (Ht-M61A) is characterized by a single mutation of Met61 to an Ala (Ht-M61A), while the second variant is doubly modified to have Gln64 replaced...