Welcome to the website of NanoEnHanCeMent - Nanoparticle Enhanced Hadrontherapy: a Comprehensive Mechanistic Description, the Marie Curie Individual Fellowship project of Pablo de Vera Gomis

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Pablo de Vera

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Hadrontherapy (radiotherapy using accelerated ion beams) is an advanced type of radiotherapy, with dose delivery and biological effectiveness superior to conventional radiotherapy. There is experimental evidence pointing out to nanoparticles enhancing the biological effects of hadrontherapy. However, it is still not well understood how they work. Their proper exploitation depends on understanding the underlying physico-chemical mechanisms, which can be achieved by means of computer simulations.

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Meet Pablo

Pablo de Vera is a Marie Skłodowska-Curie Individual Fellow at the European Centre for Theoretical Studies in Nuclear Physics and Related Areas (ECT*, Trento, Italy). He does research on the physical and chemical mechanisms underlying radiation interaction and effects in condensed matter by means of Computational Physics. He is particularly interested in radiation interaction with biological media.

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Latest news

12 February 2021

Article in Physical Chemistry Chemical Physics highlighted in the journal's back cover and included in the "2021 PCCP Hot Articles" list!

In January, I introduced you our recent work in which we analysed, by means of ab initio and Monte Carlo simulations, the clustered DNA damage on the nanoscale produced by carbon ion irradiation, of relevance in hadrontherapy.


Despite the importance of that work (published in the prestigious Journal of Physical Chemistry Letters, and available through the Publications tab), in which a very precise description of the electronic excitation spectrum of liquid water was obtained by time-dependent DFT, and then used to evaluate the relative role of physical mechanism on complex biodamage, current Monte Carlo simulations in this field present some limitations. These limitations are related to the fact that most simulations need to approximate the DNA properties as if it was water, since the probabilities for electron interaction with DNA itself are not well known.


Today, I bring you our recent publication in the journal Physical Chemistry Chemical Physics addressing this important problem, which has been highlighted in the “2021 PCCP Hot Articles” list, as well as in the journal’s outer back cover (in the image). The “2021 PCCP Hot Articles” list gathers all the articles which are considered of special relevance by the journal’s editors and referees.


In the new article, we present a theoretical model which allows obtaining the interaction probabilities for electrons, in a wide energy range, with the molecular components of DNA (and other important biomaterials) in the condensed phase. The results of the model compare very well with a large collection of experimental data, confirming its predictive capabilities.

The new model will allow performing more realistic and accurate Monte Carlo simulations of DNA damage, which is essential for reaching a deeper understanding of the physical and chemical mechanisms underlying radiotherapy, needed to develop more effective treatments.


You can access the full open access publication, free of charge, in the following link:


https://doi.org/10.1039/D0CP04951D


or through the Publications tab.

Image reproduced by permission of the authors from Phys. Chem. Chem. Phys., 2021, 23, 5079, DOI: 10.1039/ D0CP04951D

05 February 2021

The seminar "Computational science to uncover the physical and chemical processes underlying hadrontherapy" will be given at ECT*, online, on February 9th

Hadrontherapy is a cutting-edge modality of radiotherapy in which energetic ion beams (protons, as used in the Trento protontherapy centre, as well as carbon ions) are employed to kill cancer cells while sparing surrounding healthy areas. The depth-dose curve of ions in tissue presents a sharp peak towards the end of their trajectories (the Bragg peak), which allows the precise deposition of energy in the tumour. Ion beams also kill cells more effectively than photons do for the same delivered dose. These characteristics arise from a concatenation of physico-chemical events happening on different space, time and energy scales, comprising the propagation of the ion beam in the body, the excitation and ionisation of the biological materials, the transport of secondary electrons and free radicals in the micro- and nanoscale, and the damage these can produce to the sensitive DNA molecules. To gain a deeper understanding of these basic mechanisms, computational models have been developed over the years in which different techniques are used to address each specific problem: Monte Carlo simulations for describing radiation transport, dielectric response theory and time-dependent density functional theory for treating electronic excitations, or molecular dynamics for simulating radiation effects at the molecular level. A review of these models and their usefulness in the context of hadrontherapy will be given in this seminar.

https://www.ectstar.eu/seminars/computational-science-to-uncover-the-physical-and-chemical-processes-underlying-hadrontherapy/

29 January 2021

Modelling of biodamage by carbon radiotherapy published in The Journal of Physical Chemistry Letters

Last month, the prestigious Journal of Physical Chemistry Letters published online our recent contribution to the fundamental understanding of carbon-ion beam radiotherapy.

Pablo de Vera tells you all about the main details of the published research in the following short video produced by the American Chemical Society:

https://youtu.be/7kG7fc-1MTw

In summary, complete and highly-accurate simulations have been performed of the physical processes underlying DNA damage during carbon-ion beam radiotherapy, combining first principles calculations (using time-dependent density functional theory) and Monte Carlo radiation transport simulations.

As a result, the relative role of different physical mechanisms (namely, ionizations, electronic excitations and dissociative electron attachment) on DNA complex damage on the nanoscale has been determined. Experimentally, only ionizations can be easily measured, and calculations are able to reproduce such measurements. Additionally, simulations help to understand how much extra biodamage is actually produced by other mechanisms different from ionization during carbon irradiation.

You can also access the full open access publication, free of charge, in the following link:

https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03250

or through the Publications tab.

06 December 2020

Multiscale modelling of FEBID published in Scientific Reports

Apart from radiotherapy, the use of radiation beams has many other useful applications. For example, accelerated electron beams are commonly used for imaging micro- and nanostructures by electron microscopy, but not only. Did you know that electron beams can also be used to fabricate nanostructures?

One of these cutting edge techniques is called Focused Electron Beam Induced Deposition (FEBID), in which a nanometric electron beam irradiates organometallic precursor molecules deposited on a substrate, in order to break them, liberate their metal atoms and create metallic nanostructures featuring unique electronic, magnetic, superconducting, mechanical or optical properties. One of the key steps for the fabrication is to be able to control, and if possible predict, the size, microstructure and atomic composition of the nanostructures as a function of the electron beam characteristics.

This is the topic of the published paper, reporting a collaboration between ECT* (Trento, Italy), MBN Research Center (Frankfurt, Germany), and the Universities of Oldenburg (Germany), Murcia (Spain) and Alicante (Spain). The paper recently published in the journal Scientific Reports describes the use of a novel multiscale simulation methodology which couples Monte Carlo calculations for radiation transport (with the code SEED) with irradiation‑driven molecular dynamics (with the code MBN Explorer) for simulating irradiation-driven chemistry with atomistic resolution. The method has been shown to be able to predict with high accuracy the structure and composition of the nanostructures created by electron irradiation of W(CO)6 precursor molecules on top of a silicon dioxide substrate.

If you are interested, you can download the paper for free here:

https://www.nature.com/articles/s41598-020-77120-z

or through the Publications tab.

Also, this work was recently explained in the meeting by the Condensed Matter Divisions of the Spanish Royal Physical Society and of the European Physical Society, CMD2020GEFES. You can see the presentation with more details in the following link (from minute 17:22):

https://youtu.be/se_epIuHJWQ?list=PLWIVj90xdDE-0js8Ui1Z__uPk3Vt4BYy6&t=1042

06 November 2020

The NanoEnHanCeMent project has been launched!

On November 1st, Pablo de Vera arrived to Trento to start his Marie Curie Individual Fellowship project, NanoEnHanCeMent, to be developed at the European Centre for Theoretical Studies in Nuclear Physics and Related Areas (ECT*), part of the Fondazione Bruno Kessler.

The University of Murcia (partner of this project, and former institution where Pablo de Vera was doing his research and teaching) has promoted this new project by putting it in the very front page of its official website (as per yesterday, November 5th 2020). In the next link you can find the press release the University of Murcia has spread, and which has made its way to some regional media as well:

https://www.um.es/fr/web/ucc/-/la-umu-investiga-los-efectos-de-nanoparticulas-metalicas-en-la-terapia-del-cancer-mediante-haces-de-ion-1?inheritRedirect=true&redirect=%2Fweb%2Fucc%2Fnoticias%2Fum

This news may serve as an introduction to this new project, of which you will know more details soon. Meanwhile, basic information can be looked up in the following link:

https://cordis.europa.eu/project/id/840752

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