Publications
2022
Gagliardi L., Pierre-Louis O.
Controlling anisotropy in 2D microscopic models of growth
Journal of Computational Physics, vol. 452
2021
Spitaleri A., Garoli D., Schutte M., Lehrach H., Rocchia W., De Angelis F.
Adaptive nanopores: A bioinspired label-free approach for protein sequencing and identification
Nano Research, vol. 14, (no. 1), pp. 328-333
2021
Scafuri N., Soler M. A., Spitaleri A., Rocchia W.
An enhanced molecular dynamics method to efficiently increase the discrimination capability of computational protein-protein docking
Journal of Chemical Theory and Computation
2021
Siryk S.V., Bendandi A., Diaspro A., Rocchia W.
Charged dielectric spheres interacting in electrolytic solution: A linearized Poisson-Boltzmann equation model
Journal of Chemical Physics, vol. 155, (no. 11)
Article
Journal
2021
Adedeji Olulana A.F., Soler M.A., Lotteri M., Vondracek H., Casalis L., Marasco D., Castronovo M., Fortuna S.
Computational evolution of beta-2-microglubulin binding peptides for nanopatterned surface sensors
International Journal of Molecular Sciences, vol. 22, (no. 2), pp. 1-18
2021
Soler M.A., Medagli B., Wang J., Oloketuyi S., Bajc G., Huang H., Fortuna S., De Marco A.
Effect of humanizing mutations on the stability of the llama single-domain variable region
Biomolecules, vol. 11, (no. 2), pp. 1-14
2021
Scafuri N., Soler M.A., Spitaleri A., Rocchia W.
Enhanced Molecular Dynamics Method to Efficiently Increase the Discrimination Capability of Computational Protein-Protein Docking
Journal of Chemical Theory and Computation, vol. 17, (no. 11), pp. 7271-7280
2021
Di Cristo L., Oomen A.G., Dekkers S., Moore C., Rocchia W., Murphy F., Johnston H.J., Janer G., Haase A., Stone V., Sabella S.
Grouping hypotheses and an integrated approach to testing and assessment of nanomaterials following oral ingestion
Nanomaterials, vol. 11, (no. 10)
2021
Cantarutti C., Vargas M.C., Dongmo Foumthuim C.J., Dumoulin M., La Manna S., Marasco D., Santambrogio C., Grandori R., Scoles G., Soler M.A., Corazza A., Fortuna S.
Insights on peptide topology in the computational design of protein ligands: The example of lysozyme binding peptides
Physical Chemistry Chemical Physics, vol. 23, (no. 40), pp. 23158-23172
2021
Riccardi L., Decherchi S., Rocchia W., Zanoni G., Cavalli A., Mancin F., De Vivo M.
Molecular Recognition by Gold Nanoparticle-Based Receptors as Defined through Surface Morphology and Pockets Fingerprint
Journal of Physical Chemistry Letters, vol. 12, (no. 23), pp. 5616-5622
Article
Journal
2021
Bhati A.P., Wan S., Alfe D., Clyde A.R., Bode M., Tan L., Titov M., Merzky A., Turilli M., Jha S., Highfield R.R., Rocchia W., Scafuri N., Succi S., Kranzlmuller D., Mathias G., Wifling D., Donon Y., Di Meglio A., Vallecorsa S., Ma H., Trifan A., Ramanathan A., Brettin T., Partin A., Xia F., Duan X., Stevens R., Coveney P.V.
Pandemic drugs at pandemic speed: Infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- And physics-based simulations on high-performance computers
Interface Focus, vol. 11, (no. 6)
2021
Bhati A.P., Wan S., Alfè D., Clyde A. R., Bode M., Tan L., Titov M., Merzky A., Turilli M., Jha S., Highfield R. R., Rocchia W., Scafuri N., Succi S., Kranzlmüller D., Mathias G., Wifling D., Donon Y., Di Meglio A., Vallecorsa S., Ma H., Trifan A., Ramanathan A., Brettin T., Partin A., Xia F., Duan X., Stevens R., Coveney P. V.
Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers
Interface Focus, vol. 11
2021
Ochoa R., Soler M.A., Laio A., Cossio P.
PARCE: Protocol for Amino acid Refinement through Computational Evolution
Computer Physics Communications, vol. 260
2021
Le Gratiet A., Lanzano L., Bendandi A., Marongiu R., Bianchini P., Sheppard C., Diaspro A.
Phasor approach of Mueller matrix optical scanning microscopy for biological tissue imaging
Biophysical Journal, vol. 120, (no. 15), pp. 3112-3125
2021
Raffo A., Fugacci U., Biasotti S., Rocchia W., Liu Y., Otu E., Zwiggelaar R., Hunter D., Zacharaki E.I., Psatha E., Laskos D., Arvanitis G., Moustakas K., Aderinwale T., Christoffer C., Shin W.-H., Kihara D., Giachetti A., Nguyen H.-N., Nguyen T.-D., Nguyen-Truong V.-T., Le-Thanh D., Nguyen H.-D., Tran M.-T.
SHREC 2021 Track: Retrieval and classification of protein surfaces equipped with physical and chemical properties
Computers and Graphics, vol. 99, pp. 1-21
Article
Journal