Molecular-dynamics modeling of hydrogen-bond vibrational modes

摘要

Molecular dynamics (MD) modeling of hydrogen-bond oscillations is described. Hydrogen-bonding plays an important role in interactions of molecular structures, and is associated with distinct features in vibrational spectra of molecular systems. Interpretation of these features is essential for monitoring and control of structural changes and kinetic processes in large ensembles of molecular structures. Computational experiments based on MD provide interpretation of vibrational-spectrum features. In the case of molecular binding spectroscopy, hydrogen-bond vibrational modes, which are associated with sorbent-sorbate interactions, can be correlated with characteristic spectral features at finite temperature.