Laura Zanetti Polzi

Short Bio

2019-present: Researcher at CNR-NANO S3, Modena, Italy.

2016-2019: Post-doc research fellowship at Department of Physical and Chemical Science, University of L’Aquila, Italy.

2013-2016: Post-doc research fellowship at CNR-NANO S3, Modena, Italy.

2012-2013: Post-doc research fellowship at Department of Physical and Chemical Science, University of L’Aquila, Italy.

2010-2011: Post-doc research fellowship at ICEMB (University of Genova)/University of Rome “Tor Vergata”, Italy.

2010: PhD in Biophysics from the University of Rome “La Sapienza”, Italy.

2006: Laurea (MSc) in Physics from the University of Rome “La Sapienza”, Italy.

Research Interests

My research activity focuses on the theoretical-computational investigation of biomolecular systems with hybrid quantum-classical approaches and molecular dynamics simulations. The main aim is to apply simulation approaches to understand and predict macroscopic properties of complex systems.

Specific topics include:

Modeling of charge transfer reactions. Under this topic, I’ve been investigating the thermodynamics and kinetics of electron and proton transfer reactions in proteins, obtaining macroscopic properties (such as redox potentials, deprotonation free energies and reaction rates) to be directly compared to experimental results and giving insights into the atomistic and dynamic interactions at the basis of charge transfer reactions.

Modeling of infrared and UV-VIS spectra. I’ve been working in the calculation of infrared signals in peptides and proteins. The main focus is the understanding of the molecular mechanisms at the basis of the changes in the amide I band upon structural rearrangements and the investigation of side-chain bands of residues involved in reaction processes.

I’ve been also working on the calculation of UV-VIS signals in molecular systems of biological interest, to understand how the environment (including the solvent) and its collective motions affect the optical activity of chromophores.

Investigation of liquid water. Under this topic, I’ve been investigating the properties of the hydration shell of proteins and the properties of pure water in the supercooled region. In particular, I focused on the two putative phases of liquid water (the low and high density liquid, LDL and HDL) and on their possible phase transition by means of computational approaches.

Selected Recent Projects

Selected Publications

- L. Zanetti-Polzi et al., "Tuning proton transfer thermodynamics in SARS-Cov-2 main protease: implications for catalysis and inhibitor design.", J. Phys. Chem. Lett. 12.17 (2021): 4195-4202.

- L. Zanetti-Polzi et al., "Segregation on the nanoscale coupled to liquid water polyamorphism in supercooled aqueous ionic-liquid solution.", J. Chem. Phys. 155.10 (2021): 104502.

- S. Vieira-Pinto, …, L. Zanetti-Polzi, and I. Daidone, "Modeling amino-acid side chain infrared spectra: the case of carboxylic residues.", Phys. Chem. Chem. Phys. 22.5 (2020): 3008-3016.

- L. Zanetti-Polzi et al., "Hydration shell of antifreeze proteins: unveiling the role of non-ice-binding surfaces.", J. Phys. Chem. B 123.30 (2019): 6474-6480.

- L. Zanetti-Polzi et al., "Interpretation of experimental Soret bands of porphyrins in flexible covalent cages and in their related Ag (I) fixed complexes.", J. Phys. Chem. C 123.20 (2019): 13094-13103.

- V. Giliberti, …, L. Zanetti-Polzi et al., "Tip-enhanced infrared difference-nanospectroscopy of the proton pump activity of bacteriorhodopsin in single purple membrane patches.", Nano Lett. 19.5 (2019): 3104-3114.

- L. Zanetti-Polzi et al., "Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory.", Phys. Chem. Chem. Phys. 20.37 (2018): 24369-24378.

- C.M. Davis, L. Zanetti Polzi et al., "A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy.", Chem. Sci. 9.48 (2018): 9002-9011.

- L. Zanetti-Polzi et al., "Alternative electron-transfer channels ensure ultrafast deactivation of light-induced excited states in Riboflavin binding protein.", J. Phys. Chem. Lett 8.14 (2017): 3321-3327.

- L. Zanetti-Polzi et al., "Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteins." Phys. Chem. Chem. Phys. 18.27 (2016): 18450-18459.

- L. Zanetti-Polzi et al., "Surface packing determines the redox potential shift of cytochrome c adsorbed on gold.", J. Am. Chem. Soc. 136.37 (2014): 12929-12937.