Sergio Filipe Sousa
Computational Chemistry

Welcome to My Home Page

I am currently an FCT Assistant Researcher (IF) working in the field of computational chemistry/biochemistry in the Theoretical and Computational Chemistry group at REQUIMTE, Department of Chemistry and Biochemistry, Faculty of Sciences, Universidade do Porto. Here you can find some information regarding my current and past research interests.


This is an example for an imageI think that in this day and age, given the current standing of the field, the real question should be "why not ?". In what other areas of research can one find such a mesmerizing amalgam of so many different disciplines? From pure and applied chemistry, to biology, biochemistry, physics and informatics, from quantum mechanics to molecular mechanics, molecular dynamics and hybrid QM/MM calculations; from virtual screening, docking, and drug design and development, to homology modelling or computational enzymatic catalysis; from the investigation of biological membranes, to the analysis of DNA/RNA interactions, and to the study of nanosurfaces. Always with a computer as the key-partner and in close linking with experiment.


The Catalytic Power of Enzymes: Computational studies on the molecular basis for the catalytic power of enzymes.

Computer-Aided Drug Design: Protein-Ligand Docking; Virtual Screening; Consensus Scoring; Free Energy Calculations;

Biodesulfurization: Biodesulfurization Mechanisms; Bioengineering of Proteins; Computational Mutagenesis; 4S Pathway; DszD; DszB;

Computational Methods in Chemistry and Biochemistry: Quantum Mechanics; Density Functional Theory (DFT); Semi-empirical methods, Molecular Mechanics; Molecular Dynamics; QM/MM methods; Implicit Solvation Methods; Electron-core Potentials (ECPs); Computational ASM; Thermodynamic Integration; Force Field Parameterization of Metal Centers and Lipids; Hydration Free Energies.

Metalloenzymes: Zinc Enzymes; Carboxylate-shift Mechanisms; Computational Treatment of Metallic Complexes.

Biological Membranes: Computational studies on drug permeation through biological membranes;

The most exciting phrase to hear in science, the one that heralds new discoveries, is not Eureka! (I found it!) but rather, "hmm.... that's funny...."                           Isaac Asimov