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The Brazilian Symposium of Theoretical Chemistry is a traditional event covering all aspects of molecular physics and theoretical chemistry. This includes quantum chemistry as well as computer simulation and modeling. In some recent years, following a world tendency, there has been an increase in the study of biomolecular systems with emphasis on biomolecular properties, reactivity, structure and function in aqueous environment, the natural solvent. In this special issue some interesting investigations on biomolecules (such as amino-acids, lipids and membranes) are reported using quantum chemical calculations, classical simulations and also a combination of the two methods.