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• Biomolecular Physics Group
  • under the direction of Prof. Jorge H. Rodríguez

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• Research Interests:
  • Biomolecular Electronic Structure
  • Biomolecular Magnetism
  • Molecular Nanoscience
  • Density Functional Theory
  • Quantum and Nanomedicine
• Course Development: Computational Biomolecular Physics
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Electronic Structure and Magnetism of Active Centers in Metalloproteins and (Bio)Molecular Nanostructures

Ab Initio Electronic Structure of Metalloproteins

Our group applies and develops Ab Initio methods (computational quantum mechanics) to elucidate the electronic structure and magnetic properties of metal centers in proteins. More generally, we seek to establish a correlation between the electronic structure, the static and dynamic geometric conformations, and the biological function of active sites in metalloproteins. Polynuclear metal centers in proteins often exhibit remarkable magnetic properties. Accordingly, the investigation of biomolecular magnetism is one main interest of our group. In particular, we seek to understand the fundamental physical mechanisms that give rise to anti- or ferromagnetism in binuclear active centers of iron- or manganese-containing proteins.

We also investigate the electronic structure and mesoscopic properties of some (bio)molecular nanostructures. In particular, the physical origin of magnetic anisotropies in single molecule magnets and the proposed macroscopic quantum tunneling of the magnetization (MQT) in Ferritin.

Computational Bio-Nanoscience

We are also interested in understanding the electronic structure and functional mechanisms of other biomolecules, such as DNA, to propose new bio-inspired nanodevices for application in nanotechnology and nanomedice. We are particularly interested in the damaging effects of ionizing radiation on DNA and on nanotechnology-based DNA repair.

Computational Nanomedicine

Paramagnetic iron nanoparticles posses large magnetic moments in the presence of a magnetic field. Upon removal of the field, the magnetic ordering is lost creating susceptibility differences between nanoparticles and nearby protons of living subjects. We are studying, via ab-initio methods, how this and related effects can be effectively applied to diverse areas of nanomedicine such as MRI imaging and cancer therapy.

Spin Density Functional Theory and Supercomputing

Density Functional Theory is a powerful first-principle method for studying the electronic structure and physico-chemical properties of molecules and solids. Using Linux clusters and large supercomputers we apply and develop algorithms based on spin density functional theory (SDFT) and other ab-initio methods. We extract physico-chemical information from calculated electronic densities or many-body wavefunctions. In addition, we apply and develop methods of ligand field theory (LFT) and robust algorithms (e.g., genetic algorithms, simulated annealing) to simulate complex experimental data from resonance spectroscopies (e.g., Mössbauer, EPR).