Affiliation: | a Laboratory of Molecular Simulation, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Lisboa, Rua Ernesto de Vasconcelos, Bloco C8, 1749-016 Lisboa, Portugal b Instituto de Química de São Carlos, Universidade de São Paulo, Av. do Trabalhador Sancarlense, CP 780, 13560-970 São Carlos, SP, Brazil |