title: Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations.
abstract: The state-of-the-art of theoretical-computational modelling of infrared (IR) spectra in peptides and proteins is able to reproduce the main spectral features involved in the secondary-structure organisation. The results so far collected, clearly show that the complexity of the atomic processes inherent to the IR spectra makes the often used empirical secondary-structure/frequency correlations inaccurate and possibly misleading. The use of extended configurational sampling as provided by, for example, molecular dynamics simulations and of a physically coherent treatment of both the quantum degrees of freedom and their coupling with the semiclassical atomic motions, promises to open the way to interpret and predict IR temperature-dependent and time-dependent spectral signals, in particular for the study of folding/unfolding transitions.
authors.affiliation: Dipartimento di Scienze e Tecnologie Chimiche, University of Rome Tor Vergata, via della Ricerca Scientifica 1, Rome, Italy. andrea.amadei@uniroma2.it
authors.forename: Andrea
authors.initials: A
authors.lastname: Amadei
authors.forename: Isabella
authors.initials: I
authors.lastname: Daidone
authors.forename: Alfredo
authors.initials: A
authors.lastname: Di Nola
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Aschi
mesh_terms: D003198:Computer Simulation; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods*
chemical_list: D010455:Peptides; D011506:Proteins