The infrared spectrum of a cellobiose nanoparticle has been simulated.  Atomic interactions were modeled using AMBER 11 with the GLYCAM06 force field.  A series of homemade programs were used to generate the spectrum and assign it.  Particular attention has been placed on the complex vibrational couplings that give rise to the fingerprint region and to the coupling of atomic and librational motions.

Simulation and assignment of the infrared spectrum of a cellobiose
nanoparticle

239th National Meeting (2010)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Simulation and assignment of the infrared spectrum of a cellobiose nanoparticle