IIT Publications Search

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
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
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
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
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
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)
DOI 10.3390/bios12080574 Article Journal
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)
DOI 10.3390/ijms23158338 Article Journal
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
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)
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
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)
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
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)
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
Spitaleri A., Zia S.R., Di Micco P., Al-Lazikani B., Soler M.A., Rocchia W.
Tuning Local Hydration Enables a Deeper Understanding of Protein-Ligand Binding: The PP1-Src Kinase Case
Journal of Physical Chemistry Letters, vol. 12, (no. 1), pp. 49-58