Quantum mechanics of protein–metal interactions

Aluminium is the third most abundant element in the Earth’s crust, yet its chemistry has kept it out of the biological cycle. Environmental acidification, driven mainly by human activity, has increased its solubility and therefore its bioavailability, and aluminium toxicity has been linked to neurodegenerative diseases such as Alzheimer’s disease. We combine quantum-mechanical calculations and molecular dynamics to characterise how aluminium and other metal ions, such as zinc, bind to peptides and proteins, how binding reshapes their conformational landscapes, and how metal-chelating peptides can be designed.

Selected Publications

D. Silva-Brea; J. Aduriz-Arrizabalaga; D. De Sancho; X. Lopez

Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations

Journal of Inorganic Biochemistry, 2025 , 264 , 112807

DOI

BibTeX

@article{designing-mimosine-containing-peptides-as-efficient-metal-chelators-insights-from-molecular-dynamics-and-quantum-calculations,
  title = {Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations},
  author = {D. Silva-Brea and J. Aduriz-Arrizabalaga and D. De Sancho and X. Lopez},
  journal = {Journal of Inorganic Biochemistry},
  year = {2025},
  volume = {264},
  pages = {112807},
  doi = {10.1016/j.jinorgbio.2024.112807},
  url = {https://doi.org/10.1016/j.jinorgbio.2024.112807},
}

Julen Aduriz-Arrizabalaga; Jose M. Mercero; David De Sancho; Xabier Lopez

Rules governing metal coordination in Aβ–Zn(II) complex models from quantum mechanical calculations

Physical Chemistry Chemical Physics, 2023 , 25 (40) , 27618-27627

DOI

BibTeX

@article{rules-governing-metal-coordination-in-a%CE%B2znii-complex-models-from-quantum-mechanical-calculations,
  title = {Rules governing metal coordination in Aβ–Zn(II) complex models from quantum mechanical calculations},
  author = {Julen Aduriz-Arrizabalaga and Jose M. Mercero and David De Sancho and Xabier Lopez},
  journal = {Physical Chemistry Chemical Physics},
  year = {2023},
  volume = {25},
  number = {40},
  pages = {27618-27627},
  doi = {10.1039/d3cp02070c},
  url = {https://doi.org/10.1039/d3cp02070c},
}

David Silva-Brea; David de Sancho; Xabier Lopez

Influence of metal binding on the conformational landscape of neurofilament peptides

Physical Chemistry Chemical Physics, 2023 , 25 (39) , 26429-26442

DOI

BibTeX

@article{influence-of-metal-binding-on-the-conformational-landscape-of-neurofilament-peptides,
  title = {Influence of metal binding on the conformational landscape of neurofilament peptides},
  author = {David Silva-Brea and David de Sancho and Xabier Lopez},
  journal = {Physical Chemistry Chemical Physics},
  year = {2023},
  volume = {25},
  number = {39},
  pages = {26429-26442},
  doi = {10.1039/d3cp03179a},
  url = {https://doi.org/10.1039/d3cp03179a},
}

Rafael Grande-Aztatzi; Elena Formoso; Jon I. Mujika; David de Sancho; Xabier Lopez

Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation

Journal of Inorganic Biochemistry, 2020 , 210 , 111169

DOI

BibTeX

@article{theoretical-characterization-of-aliii-binding-to-kspvpkspveekg-insights-into-the-propensity-of-aluminum-to-interact-with-key-sequences-for-neurofilament-formation,
  title = {Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation},
  author = {Rafael Grande-Aztatzi and Elena Formoso and Jon I. Mujika and David de Sancho and Xabier Lopez},
  journal = {Journal of Inorganic Biochemistry},
  year = {2020},
  volume = {210},
  pages = {111169},
  doi = {10.1016/j.jinorgbio.2020.111169},
  url = {https://doi.org/10.1016/j.jinorgbio.2020.111169},
}