Force field unfolded peptides

Before providing empirical examples of protein spectra and unfolding, it is useful to present some computational results that represent the state of the art in terms of theoretical analyses for the IR and VCD of idealized peptides. IR spectra had been theoretically computed using empirical force fields and idealized geometries for a number of years... 

Hu H, Elstner M, Hermans J (2003) Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution. Proteins 50 451 63... 

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