Theoretical studies of chemical reactions with Pharmacological interests using QM/MM hybrid potentials, Free Energy Perturbation methods, Binding Isotopic Effects, Studies of Molecular Docking, Rational design of new inhibitors of pharmacological interest by combination of theory, computational and experimental simulation, Multivariate analysis using PCA. Theoretical calculations in Electronic Structures. Specialty focused on AChE, MAO, BCR-ABL, Bowman-Birk Protease, and SARS-CoV-2 inhibitors.