Our group works in the field of Theoretical Molecular Biology, encompassing a large path ranging from Theoretical Chemistry (at the borderline with Molecular Physics) to Biology (at the borderline with Medicine and Pharmacology). We use mainly Quantum Mechanics/Molecular Mechanics and Molecular Dynamics methods to carry out Biomolecular Simulations in silico for the study of enzyme activity: substrate binding, enzyme-substrate interactions, enzyme catalysis... The main purpose of our work is the understanding of these phenomena at a detailed molecular-level, and then the design/modification of the proteins/enzymes under study (using inhibitors, alosteric effects, mutations, radiation, electric fields or a combination of them) with the aim to control/modify their activity and/or function in a predefined direction, always with important biomedical and biotechnological applications. Progress in this direction can be relevant for the understanding and control, for instance, of inflammatory processes, in biocatalysis and in photopharmacology.
We not only apply the existing methods in Theoretical Chemistry, but we also develop other methods conveniently adapted to solve the challenges raised by the biological systems we study. Our purpose is to open new venues of experimental research starting from our theoretical results. We believe that Biomedicine and Theoretical Chemistry are connected disciplines that can work toguether to enhance the broad spectrum of human knowledge. With our research, we hope we can contribute to the rational design of new methods and drugs to act on human illnesses with as few undesirable secondary effects to human health as possible, thus, yielding contributions to practical advancements in Biomedicine and Pharmacology.
In the field of Biotechnology, we intend to design new enzymes as engineered biomolecular catalysts for the preparation of relevant organic molecules with better, faster, cheaper and with more selective synthetic processes than the ones currently available.