News about our Research
February 2, 2012Accurate Prediction of Intermolecular Interaction Energies: Implementation of the B3LYP-DD Methodology
Our research group has implemented an accurate methodology to predict the dispersion component of Van der Waal interactions based on corrections to B3LYP DFT interaction energies which are valid for a range of intermolecular distances. [ read more ]
November 21, 2011Geometric Structure and 57Fe Mössbauer Parameters of Key Antiferromagnetic Reaction Intermediate
Our research group has predicted the electronic and geometric structures of a key reaction intermediate in the catalytic cycle of methane monooxygenase hydroxylase (MMOH). [ read more ]
July 28, 2009Spin-Orbit-Coupling Effects in (Bio)inorganic Complexes Studied with New Algorithm
Our research group has implemented an accurate computational methodology for predicting the effects of spin-orbit coupling (SOC), a relativistic effect, on physico-chemical properties of metallo-proteins and (bio)inorganic complexes. [ read more ]
May 17, 2006Professor Jorge Rodríguez is Interviewed by Science Magazine
Professor Jorge Rodriguez has been interviewed for a special "career development" article sponsored by Science Magazine. [ read more ]
September 8, 2005Mechanisms of Molecular Spin-Photoswitches Studied with New Algorithm.
Our research group has implemented an efficient algorithm to investigate spin-forbidden transitions in inorganic complexes and biochemical reactions. [ read more ]
January 15, 2004Professor Jorge Rodríguez Receives Prestigious NSF CAREER Award.
The National Science Foundation (NSF) has granted a CAREER award to Jorge Rodríguez, Assistant Professor of Physics at Purdue. [ read more ]
September 14, 2002The antifer-romagnetic spin couplings in structural models for diiron-oxo proteins have been predicted with unprecedented accuracy.
[ read more ]
Rodríguez Research Group - Theoretical and Computational Biomolecular Physics
Computational Electronic Structure of Biomolecules
Computational Epigenetics and Bio-Nanoscience
Computational Design of Magnetic & Energetic Materials
Ab Initio Electronic Structure and Magnetism of Metalloproteins
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Our group develops ab initio quantum mechanical methods to elucidate the electronic structure and magnetic properties of a variety of systems including biomolecules, magnetic materials and molecular nanostructures. One main interest is to establish a correlation between the electronic structure, the static and dynamic geometric conformations, and the biological function of active sites in metal-containing proteins. 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.
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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
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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).