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Quantum mechanics of protein-metal interactions
Quantum mechanics of protein-metal interactions
Aluminum is the third most abundant element in earth’s crust, but its chemical properties have prevented its presence in the biological cycle of living organisms. Nevertheless, the acidification of the environment due mainly to human intervention has facilitated its solubilitation, thus increasing its bioavailability. Toxic effects of aluminum in the human body have been reported, and this element has been related with neurodegerentative diseases such as Alzheimer Disease (Silva-Brea et al, PCCP, 2023). Aluminum has also been claimed to exert an important pro-oxidant activity.
Simulations of protein conformational transitions
Simulations of protein conformational transitions
One of our major areas of interest is the characterization of transitions like protein folding and binding. We are particularly interested in ultrafast/downhill folding, coupled folding and binding of intrinsically disordered proteins (Ortiz and De Sancho, PCCP, 2020), and single molecule force spectroscopy with optical tweezers or atomic force microscopes (De Sancho et al, J. Phys. Chem. B, 2018).
Kinetic models of metastable states
Kinetic models of metastable states
For the last 10 years, we have been involved in the study of conformational transitions with master equation models. We have applied these methods to the study of protein and peptide folding and gas diffusion within enzymes. Recently, we have developed a software package for the construction of this type of models (De Sancho and Aguirre, JCIM, 2019). You can find it here.
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