Our research group investigates biological process using  theoretical and computational methods with the objective of design and redesign drugs and enzymes. To study these proteins, small molecules and processes, we apply a variety of theoretical methods including molecular dynamics simulations, quantum chemical calculations, multiscale methods as QM/MM, QM/MM MD, reactive force fields, molecular docking, homology and threading models and ligand binding free energy methods as MM-PBSA, MM-GBSA and alchemical perturbation. Moreover, we develop methods to force field parametrization from ab initio data, beside application of machine learning in the SBDD (Structural-Based Drug Design). Our research is at the interface of theoretical biophysics and biochemistry, quantum chemistry and bioinformatics.