Spectroscopy - Molecular motion pictures

Thermal unfolding of polyalanine in water by molecular dynamics simulations and theoretical prediction of infrared spectra: Helix-coil transition kinetics

Vibrational dynamics of DNA. III. Molecular dynamics simulations of DNA in water and theoretical calculations of the two-dimensional vibrational spectra

Vibrational dynamics of DNA. II. Deuterium exchange effects and simulated IR absorption spectra

Vibrational dynamics of DNA. I. Vibrational basis modes and couplings

Structure of N-acetylproline amide in liquid water: Experimentally measured and numerically simulated infrared and vibrational circular dichroism spectra

Vibrational spectroscopic characteristics of secondary structure polypeptides in liquid water: Constrained MD simulation studies

Two dimensional electronic spectroscopy of molecular complexes

IR Spectra of N-Methylacetamide in Water Predicted by Combined QM/MM Molecular Dynamics Simulations

IR spectra of N-methylacetamide in water predicted by combined quantum mechanical/molecular mechanical molecular dynamics simulations