Computational Investigations of the Structure and Spectroscopy of Small Biomolecules in the Gas Phase
Author | : Zachary Michael Smith |
Publisher | : |
Total Pages | : 133 |
Release | : 2018 |
ISBN-10 | : OCLC:1099180200 |
ISBN-13 | : |
Rating | : 4/5 ( Downloads) |
Download or read book Computational Investigations of the Structure and Spectroscopy of Small Biomolecules in the Gas Phase written by Zachary Michael Smith and published by . This book was released on 2018 with total page 133 pages. Available in PDF, EPUB and Kindle. Book excerpt: Small biomolecule systems were interrogated using infrared multiple photon dissociation (IRMPD) action spectroscopy and corresponding quantum chemical calculations with a particular focus on peptide fragmentation and protonation site preference. b2+ and b3+ fragment ions with a terminal lysine homolog residue were investigated using IRMPD in the fingerprint region (1000 cm-1 – 2000 cm-1) and a variety of computational methods. We present the first spectroscopic confirmation of b-ion formation with a lactam structure. Infrared spectra for b2+ fragment system indicate the presence of a mixture of structures, though final determination will require further investigation. The b3+ fragment ion infrared spectra show strong support for the presence of a predominantly lactam structure. Extensive computational research in this system suggests the B3LYP method to be the most computationally efficient density functional theory method for spectral predictions. However, the inclusion of p-polarization into the basis set yielded inconclusive results and should be investigated further.