RESEARCH AREAS

On this page you will find more information regarding some

of our current research interests:

VISUAL REPRESENTATIONS

 
 

REACTION CYCLES & NETWORKS

We are interested in understanding the kinetics of reaction cycles and networks using the combination of theoretical chemistry with biophysics methods using a bottom up strategy which combines atomistic models to flux models with machine learning. Here below we show images from our publications related to the calculation of reaction rate constants in the ground state both classically and quantum mechanically.

Example of a cycle of reactions

Ni(100) ground state potential energy surface which was used to study hydrogen diffusion

Computed minimum energy pathways for reactions when including solvent explicitly

Example of a cycle of reactions

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Relevant publications

S. Valleau and T. Martínez., "Reaction dynamics of cyanohydrins with hydrosulfide in water", arXiv:1806.08841 (2018)

S. Mandrà, S. Valleau and M. Ceotto, "Deep Nuclear Resonant Tunneling Thermal Rate Constant Calculations", International Journal of Quantum Chemistry: 113,1722 (2013)

S. Valleau, "A Quantum Instanton study of the diffusion of hydrogen and its isotopes on Ni(100)" (2010) (download).

EVOLUTION OF EXCITON TRANSPORT

Exciton transport in photosynthetic systems has been occurring for billions of years on earth. Nowadays we are faced with the challenge of generating energy transport and capture materials with a clean carbon footprint. In this context, we aim to understand how exciton transport properties changed as biological photosynthetic protein compounds evolved in time. To this end we aim to reconstruct ancestral complexes to study their evolution and understand its connection to exciton transport efficiency. Here below we show images of one of our previous studies on the ancestral reconstruction of a photosynthetic complex.

Fenna-Matthews-Olson complex crystal structure (PDB: 3ENI), BChl molecules, shown in green absorb sunlight and transfer it in the form of excitons

Light-harvesting complex in green sulfur bacteria (sketch)

Absorption spectrum of FMO in C. tepidum and of its ancestral form

Fenna-Matthews-Olson complex crystal structure (PDB: 3ENI), BChl molecules, shown in green absorb sunlight and transfer it in the form of excitons

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Relevant publications

S. Valleau, R. A. Studer, F. Häse, C. Kreisbeck, R. G. Saer, R. E. Blankenship, E. I. Shakhnovich, A. Aspuru-Guzik. "Absence of selection for quantum coherence in the Fenna-Matthews-Olson complex: a combined evolutionary and excitonic study" ACS Central Science: 3:1086 (2017)

F. Häse, S. Valleau, E. Pyzer-Knapp and A. Aspuru-Guzik. "Machine Learning Exciton Dynamics" Chemical Science: 7, 5139 (2016)

S. Shim, P. Rebentrost, S. Valleau and A. Aspuru-Guzik "Atomistic Study of the long-lived quantum coherences in the Fenna-Matthews-Olson complex" Biophysical Journal: 102, 649 (2012)