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Quantum Biochemistry

Our group pioneers the emerging field of "Quantum Biochemistry". Biochemical reactions involve the interaction of valence electrons to form or break chemical bonds. Electrons are microscopic particles subject to the laws of quantum mechanics. We use high-performance supercomputing to solve, at various levels of approximation, the Schroedinger equation for a variety of bio-molecular systems. As an example, we have predicted the electronic, magnetic and geometric structures of a key (peroxo) "reaction intermediate" in the catalytic cycle of the enzyme methane monooxygenase hydroxylase (MMOH). This enzyme catalyzes an important reaction, namely the conversion of methane (CH4) to methanol (CH3OH). [T. Chachiyo and J.H. Rodriguez, Dalton Trans. 995 (2012)].


Oxidation states of the di-iron active center of the enzyme methane monooxygenase (MMOH). The enzyme has two iron ions (shown in green) which are interacting via oxygen atoms (shown in red). The valence electrons of the two iron ions are ferromagnetically or anti-ferromagnetically coupled depending on the active site's oxidation state. The geometric structure of the peroxo reaction intermediate (MMOH-Peroxo) has been predicted by combining electronic structure calculations and spectroscopic data.


The di-iron core of MMOH is ferromagnetically (FM) coupled when its catalytic active site is in the reduced state. Upon interaction with molecular oxygen, the di-iron core becomes antiferromagnetic (AF).

News About Our Research:

New Building Blocks for Molecular Spintronics


Spin-dependent conduction properties have been predicted for a new class of molecular clusters.

The B3LYP-DD Methodology


Computation of intermolecular interaction energies via Kohn-Sham density functional theory

Geometric Structure and 57Fe Mössbauer Parameters of Antiferromagnetic Reaction Intermediate of MMOH


Prof. Rodriguez uses methods of computational quantum mechanics to investigate the biochemical function and structure of metal containing enzymes.

Spin-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.

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