Publications
2022
Reis P.B.P.S., Bertolini M., Montanari F., Rocchia W., Machuqueiro M., Clevert D.-A.
A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven p KaPredictions in Proteins
Journal of Chemical Theory and Computation
2022
Reis P.B.P.S., Barletta G.P., Gagliardi L., Fortuna S., Soler M.A., Rocchia W.
Antibody-Antigen Binding Interface Analysis in the Big Data Era
Frontiers in Molecular Biosciences, vol. 9
2022
Raffo A., Gagliardi L., Fugacci U., Sagresti L., Grandinetti S., Brancato G., Biasotti S., Rocchia W.
Chanalyzer: A Computational Geometry Approach for the Analysis of Protein Channel Shape and Dynamics
Frontiers in Molecular Biosciences, vol. 9
2022
Gagliardi L., Pierre-Louis O.
Controlling anisotropy in 2D microscopic models of growth
Journal of Computational Physics, vol. 452
2022
Ruiz-Rodriguez M.A., Cooper C.D., Rocchia W., Casalegno M., Lopez De Los Santos Y., Raos G.
Modeling of the Electrostatic Interaction and Catalytic Activity of [NiFe] Hydrogenases on a Planar Electrode
Journal of Physical Chemistry B, vol. 126, (no. 43), pp. 8777-8790
2022
Gagliardi L., Raffo A., Fugacci U., Biasotti S., Rocchia W., Huang H., Amor B.B., Fang Y., Zhang Y., Wang X., Christoffer C., Kihara D., Axenopoulos A., Mylonas S., Daras P.
SHREC 2022: Protein–ligand binding site recognition
Computers and Graphics, vol. 107, pp. 20-31
Article
Journal
2022
Douaki A., Garoli D., Inam A.K.M.S., Angeli M.A.C., Cantarella G., Rocchia W., Wang J., Petti L., Lugli P.
Smart Approach for the Design of Highly Selective Aptamer-Based Biosensors
Biosensors, vol. 12, (no. 8)
2022
Schipani F., Manerba M., Marotta R., Poppi L., Gennari A., Rinaldi F., Armirotti A., Farabegoli F., Roberti M., Di Stefano G., Rocchia W., Girotto S., Tirelli N., Cavalli A.
The Mechanistic Understanding of RAD51 Defibrillation: A Critical Step in BRCA2-Mediated DNA Repair by Homologous Recombination
International Journal of Molecular Sciences, vol. 23, (no. 15)
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)