Molecular Simulation Laboratory
The Molecular Simulation Laboratory uses theoretical and computational methods to study the atomic-level determinants of the properties of (bio)chemical molecules. The methods are based on physical principles (namely Statistical Thermodynamics) and intend to derive/simulate molecular behavior from those principles.
We put a strong emphasis on the development of novel biomolecule-oriented methodologies, which are then applied to biologically interesting cases. Many of our studies focus on the study of processes with an electrostatic basis, such as the structural consequences of the uptake/release of protons and electrons in proteins.
A major line of work is the inclusion in simulation methods of experimentally important parameters that are essentially electrostatic, such as pH, ionic strength and reduction potential of the solution. This made possible the detailed study of the structural changes induced by pH on several peptides and proteins, as well as the investigation of the coupling between protons and electrons in several redox proteins.
Other investigated subjects include protein folding/misfolding, peptide dendrimers, characterization of energy landscapes, ligand-induced structural effects, and the interaction of peptides and proteins with biological membranes.
Head of Laboratory: António M. Baptista