26/11/2021 Colóquio (WEBINAR) Simulation of Molecular Spectroscopy in Simple and Complex Environments - Sylvio Canuto (Instituto de Física, Universidade de São Paulo)
Simulation of Molecular Spectroscopy in Simple and Complex Environments
Instituto de Física
Universidade de São Paulo
Combining quantum mechanics (QM) with molecular modeling (MM) leads to a powerful tool for studies of non-isolated molecules. This hybrid and multiscale method allows studying molecules in simple and complex environments. This is generally called QM/MM method and it may be used to study the properties, spectroscopy and reactivity of molecules in solution, as well as molecules in more complex environments such as critical fluids, proteins and even the vicinities of a critical point. A simple review of the methodology developed in our laboratory, the sequential QM/MM, using either Monte Carlo or Molecular Dynamics will be presented and a large variety of applications of molecular properties and spectroscopy will be shown in different environments, such as simple homogeneous liquids, supercritical fluids and proteins.