- Protein-ligand interactions
- Electrostatic interactions in biomolecules
- Statistical Mechanical simulations/Molecular Modeling
- Physical Chemistry properties of biological molecules
- Development of algorithms, codes, web services and simulation methods for (bio)molecular systems
- An essential aspect in the understanding, engineering and design of
proteins is the correct prediction of the protein's electrostatic properties.
Molecular modelling involves the numerical simulation and statistical mechanical
treatment of biomolecular systems, which yields the ability to describe and control
such properties in terms of a molecular view. These electrostatic interactions
play an important role in the complex correlation between structure and biomolecular
function, and understanding these interactions is necessary in order to successfully
characterise the redox behaviour of proteins in solution. It is this redox behaviour
that controls a great number of processes, including enzymatic catalysis, conformational
changes, transport mechanisms, and the action of drugs. Inside this line of research,
our general objective is to enhance the understanding of the molecular mechanisms involved
in these processes. In order to achieve this, we are currently researching with three significant aims:
- Methodological development of computational tools and simulation software for biomolecular systems;
- Investigations of generic aspects of ionic strength and proton effects in the stability, structure and
function of biological macromolecules in solution and;
- Application of this technology to functionally interesting systems (e.g., Calcium-binding proteins,
hemoglobin and milk proteins-pectin complexes). Molecular modelling is vitally important in the
area of drug discovery and transport, offering a rational approach to the discovery of therapeutic
agents and their controlled released.