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DF aborda simulação de espectroscopia molecular em ambientes simples e complexos em colóquio on-line

A conversa contará com a participação de Sylvio Canuto, professor e pró-reitor de Pesquisa da USP

O Departamento de Física da UFPE promoverá, nesta sexta-feira (26), às 16h, um colóquio (webinar) acerca da simulação de espectroscopia molecular em ambientes simples e complexos. A conversa contará com a participação de Sylvio Canuto, professor e pró-reitor de Pesquisa da Universidade de São Paulo.

O evento ocorrerá exclusivamente de modo virtual, através do Google Meet. Vale ressaltar que aqueles interessados em assistir ao colóquio devem entrar na sala utilizando o email institucional (@ufpe.br) e com o microfone desligado.

Resumo

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.

Date of last modification: 24/11/2021, 17:54