Computational research on hard, soft, and biological matter at atomic and molecular resolution

Physics Department, University of Genoa, Via Dodecaneso 33, 16146 Genoa, Italy 

Our research group is based at the Physics Department of the University of Genoa, in Italy. 

We use computational tools to investigate the properties of organic, inorganic, synthetic, and biological matter. We are interested in understanding how the physicochemical characteristics of matter, such as size, composition, phase, and structure, can drive functionality at the nanoscale.

We adopt this approach to study systems with different applications: for instance, metal nanoalloys as cost-effective catalysts, monolayer-protected metal nanoparticles as biomedical therapeutic and diagnostic agents, colloidal suspensions for ceramic processing. 

We develop new potential interaction models with atomistic or coarse-grained resolution. We also develop new algorithms to solve global optimization problems, and to study dynamics in more and more realistic conditions.

News and Events


We have two open post-doc positions! Please check our Join us page to know more.

30/10/2023  Open positions at the University of Messina 

Our collaborator Dr. Valeria Conti Nibali just opened two positions (one experimental and one computational) funded by the NeuRaftAmyl PRIN project that is just starting. If you are interested in working on the interaction between Amyloid-β oligomers and model neuronal membranes, please apply or contact Valeria (!

17/03/2023  Cholesterol-Containing Liposomes Decorated With Au Nanoparticles as Minimal Tunable Fusion Machinery

A fresh paper, published in Small and focused on nanoparticle-induced membrane fusion. By combining molecular dynamics simulations with the experimental work of our collaborators at DIFI, we show that liposomes decorated with amphiphilic Au nanoparticles can act as minimal tunable fusion machinery. Membrane fusion is triggered by divalent ions, while the liposome cholesterol content can dramatically change the rate of fusion events. Our results provide a novel contribution to developing artificial fusogenic agents for next-generation biomedical applications!

19-22/10/2022  Seventh International Conference on Multifunctional, Hybrid and Nanomaterials

We just participated to a big ELSEVIER conference here in Genoa, a great occasion to share our recent computational works in the field of polymers, nanoporous materials and functionalized nanoparticles.  Davide had a talk presenting our recent PDMS model, while Giulia, Enrico and Sonia presented a poster. It's nice to be back at a conference in person... and without masks!

07/10/2022 Development of a transferable coarse-grained model of polydimethylsiloxane

The great modeling work Sonia did during her Master Thesis is now available! In this article published in Soft Matter, we show the development, testing, and validation of a transferable coarse-grained model for one of the most common silicon-based polymers: PDMS. Our model is based on Martini 3 and thus will allow for computational studies involving the interaction between PDMS and many synthetic and biological molecules modeled within the Martini framework. Furthermore, it also includes the parametrization of the first Martini bead representing a Si-containing chemical group. Check it out and... use it for your studies!


The Cluster-Surface Interaction Workshop 2022 (CSI 2022) will be held at the Hotel Regina Elena in Santa Margherita Ligure on April 1-4. Visit the Workshop website


10/03/2022 A special issue on nanoalloys published in the European Physical Journal Applied Physics 

A special issue of EPJAP entitled Nanoalloys: Kinetic and Environmental Behaviour coedited by Pascal Andreazza (University of Orléans) and Riccardo Ferrando has been published, with articles by Diana and Cesare.


01/03/2022 Membrane phase drives the assembly of gold nanoparticles on biomimetic lipid bilayers

The latest results obtained with the Au-Citrate model developed in our lab are available! In this article published in the Journal of Physical Chemistry C, we delve into the interaction of citrate-capped Au NPs with bilayers in the liquid-ordered or gel phase. The coverage of lipids of the NP surface upon penetration varies significantly, leading to more hydrophobic moieties exposed in the case of bilayers in the gel phase. This clear difference explains the liposome-liposome-NP configuration that we observe, using experimental measures, at the colloidal length scale.


10/01/2022 Parallel tempering simulations of Au nanoclusters to capture the temperature-dependent competition among structural motifs

Gold clusters of few hundred atoms are highly fluxional even at room temperature, so that the study of their energy landscape is far from trivial. We have developed a method based on parallel tempering and harmonic superposition approximation which can determine the equilibrium structures of Au clusters in the whole temperature range from 0 K to the melting range. The work is in collaboration with Manoj Settem and Alberto Giacomello of the Univesity La Sapienza in Rome. Results are published here.


22/11/2021 Ion-bridges and lipids drive aggregation of same-charge nanoparticles on lipid membranes

Our newest results on amphiphilic NP aggregation are now available on biorxiv! Did you know that same-charge NPs can form large aggregates, both in water and in contact with the membrane? In this paper we explain why: a cocktail of ion-bridging, lipid depletion and membrane curvature minimization drives the unexpected NP aggregation. 

20/10/2021 Machine learning algorithms reconstruct the mixing energy of nanoalloys and automatically classify nanoalloy structures

In  this  article published in Physical Chemistry Chemical Physics, Cesare, Daniele and Riccardo show how regression and clustering algorithm can help in the physical analysis of AgCu nanoalloys.

17/10/2021 Inner vacancy formation causes the diffusion of impurities in icosahedral clusters

In their new article in The Journal of Chemical Physics, Diana and Riccardo, in collaboration with Fabio Pietrucci of Sorbonne Université, show that impurity atoms in icosahedra diffuse by complex rearrangement mechanisms that surprisingly cause the formation of vacancies in the inner part of the clusters.

4/10/2021 Amphiphilic nanoparticles generate curvature in lipid membranes and shape liposome–liposome interfaces

Our Communication on Nanoscale is available online! Functionalized NPs, single and aggregated, strongly influence membrane curvature. But what is more interesting, is that the induced curvature turns from negative to positive as they progressively, and slowly, enter the bilayer... as the kinetics of this interaction is very slow, both states can be observed by cryo-EM. In collaboration with the group of Francesco Stellacci at EPFL. 

11/10/2021 h 10.00 - 15.30 Group meeting

Three of our students, Alberto Querci, Sonia Cambiaso and Leonardo Palchetti, are going to defend their Master thesis soon! Their projects concern AgPd nanoalloys (Alberto), polymer nanocomposites (Sonia), nanoparticle-assisted membrane fusion (Leo).  Good luck, you rock ;)

1/10/2021 The MITHoS PRIN project has been funded

With this project, funded within the PRIN action by Italian Ministry of University and Research, we propose to develop a Multimodal Innovative THeranostic nanoSystem (MITHoS). MITHoS will be a hybrid nano-bio construct: an ultra-sound responsive core-shell nanoparticle, coupled to a pharmaceutically-relevant anticancer cargo, embedded in a cell-derived lipid bilayer shell and finally equipped by targeting ligands.
In collaboration with Valentina Cauda (PI, PoliTo), Valeria Rondelli (UniMi), Giovanni Barcaro (CNR-IPCF) and Roberto Piva (UniTo).

2/9/2021 Cholesterol Hinders the Passive Uptake of Amphiphilic Nanoparticles into Fluid Lipid Membranes

In our new paper on J Phys Chem Lett, we show that membrane cholesterol, at biologically relevant concentrations, hinders the molecular mechanism for passive NP penetration within fluid bilayers, resulting in a dramatic reduction in the amount of NP incorporated.

Our study combines dissipative quartz crystal microbalance experiments, atomic force microscopy, and molecular dynamics simulations and was realized in collaboration with the groups of Annalisa Relini (DIFI, Genoa, Italy), Silvia Dante (IIT, Genoa, Italy), and Francesco Stellacci (EPFL, Losanne, Switzerland).

14/9/2021 update: WOW! More than 1400 views  on the ACS website in 2 weeks!

20/7/2021 Can nanoplastics alter lipid membrane physical properties? 

It has become urgent to assess the potential harm that nanoplastics pose to living organisms. Our new paper in press in JCIS contributes to the fundamental understanding of nanoplastics-bio interactions. 

With a combined computational&experimental approach, we show that short polystyrene chains, at doping doses, perturb the physical properties of model lipid (DPPC) membranes. 

In collaboration with Elena Del Favero and Laura Cantù (University of Milan, Italy), Francesca Natali (ILL, Grenoble, France) and Luca Monticelli (CNRS, Lyon, France).

28/6/2021 Summer has arrived... and we are having fun!

Greetings from Monte Roncalla, 1683 mt above sea level

16/6/2021 What a soccer match!

Here we are, from the left:
Federica, former Nanobiocomp member and now official goalkeeper; top row: Yakout, Cesare, Riccardo (our referee...), Alberto, Davide; bottom row: Sonia, Diana, Giulia, Enrico, Leonardo

11/6/2021 An article on the growth of PtPd octahedra has been published

In collaboration with Dr. Chloe Minnai (OIST, Okinawa), and with the group of Prof. Marcel Di Vece (University of Milan), Diana, Cesare and Riccardo published this article in Catalysts.

7/6/2021 h 10.30 - 12.30 Group meeting

Today Dr. Chloé Minnai, from the Okinawa Institute of Science and Technology, will be our guest!

2/6/2021 Our new article on the growth of platinum tetrahedra has been selected as Editors' Highlight in Nature Communications

See the Highlight Page in Nature Communications, and this  blog entry  in the Nature Portfolio Device & Materials Engineering.

In collaboration with the experimental groups of Yu Xia and Ziyou Li (University of Birmingham), and of Jun Yuan (University of York)

12/5/2021 - The SUNSHINE project website is online!

You can also check out the SUNSHINE overview video on Youtube

11/5/2021 - A new article on shape changes in AuPd nanoalloys is now published

In collaboration with Dr. Chloé Minnai of the Okinawa Institute of Science and Technology (OIST, Japan), Diana, Cesare and Riccardo published this paper in The Journal of Physical Chemistry Letters

3/5/2021 - h 11:00-13:00 Group meeting
Nanobiocomp remote group meeting

31/3/2021 - A new article on AgCo nanoalloy growth is now published
In collaboration with groups in Orléans and Paris, Diana and Riccardo just published this paper in Nanoscale. The paper has been selected for the 2021 Nanoscale HOT Article Collection

30/3/2021 - open Ph.D. and post doc positions at Nanobiocomp!
1 Ph.D. position and 1 post doc positions are now open, please help us to spread the word!

29/3/2021, h 9:00-12:00 - Group meeting
Nanobiocomp remote group meeting

1/3/2021, h 9:00-12:00 - Group meeting
Nanobiocomp remote group meeting

13/1/2021 - two new joint computational-experimental papers on NP-membrane interactions!

Congratulations to our students Ester, Sebastian, Federica, Anna and Davide! Our collaboration with the experimental groups of Annalisa Relini, Fabio Canepa, Silvia Dante and Francesco Stellacci is flourishing, check it out on Nanoscale and Scientific Reports 

1/1/2021 - H2020 SUNSHINE project has started

The H2020 SUNSHINE project has started! The main goal of SUNSHINE is to develop and implement safe and sutainable-by-design strategies for products enabled by multi-component nanomaterials (MCNM). Nanocomp will contribute by evaluating the most common interactions of MCNM components with other components, nanomaterials and/or chemicals as well as with surrounding media and biological systems.

Past news and events

16/2/2021, h14:30 on Teams - DIFI Colloquium
DIFI Colloquium in Physics: The interaction of (bio)molecules with gold nanoparticles and surfaces: insights from multiscale simulations, by Prof. Stefano Corni (University of Padua, Italy)

12/1/2021, h 15:00 on Teams - Seminar at DIFI
DIFI seminar, title: Time meets super-resolution towards live-cell imaging at the nanoscale, by Prof. Alberto Diaspro (DIFI)

9/12/2020, h 9:00-12:00 - Group meeting
Nanobiocomp group meeting

1/12/2020 - New students joined the group
Welcome to our new master students Sonia Cambiaso, Leonardo Palchetti and Alberto Querci