Abstract: Fromquantumchemical computations, two sets of molecular mechanics force fields based on peptides and aldehydes were developed for the simplest sugar——glycolaldehyde. Molecular dynamics simulations demonstrated that the structure of glycolaldehyde and the solvent water distribution can be better described by aldehyde-like parameters. Probabilities of normal mode frequencies and dipole derivatives were obtained by instantaneous normal mode analysis. This is thus a new way to predict the parameters of femtosecond broadband two-dimensional infrared spectroscopy for biomolecules by combining quantummechanics calculation and molecular dynamics simulation.

Key words: Force field parameter, Molecular dynamics simulation, IR spectroscopy