IIT Publications Search

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
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)
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)
DOI 10.3390/nano11102623 Article Journal
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
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
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
2021
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
2020
Bendandi A., Dante S., Zia S.R., Diaspro A., Rocchia W.
Chromatin Compaction Multiscale Modeling: A Complex Synergy Between Theory, Simulation, and Experiment
Frontiers in Molecular Biosciences, vol. 7
2020
Bendandi A., Dante S., Diaspro A., Rocchia W.
Electrostatic Interactions in Nucleosomes: a Comprehensive Analysis
Remote BioExcel Winter School on Biomolecular Simulations
Poster Conference
2020
Huang J.-A., Mousavi M.Z., Giovannini G., Zhao Y., Hubarevich A., Soler M.A., Rocchia W., Garoli D., De Angelis F.
Multiplexed Discrimination of Single Amino Acid Residues in Polypeptides in a Single SERS Hot Spot
Angewandte Chemie - International Edition, vol. 59, (no. 28), pp. 11423-11431
2020
Reis P.B.P.S., Vila-Vicosa D., Rocchia W., Machuqueiro M.
PypKA: A flexible python module for poisson-Boltzmann-based pKa calculations
Journal of Chemical Information and Modeling, vol. 60, (no. 10), pp. 4442-4448
2020
Bendandi A., Patelli A.S., Diaspro A., Rocchia W.
The role of histone tails in nucleosome stability: An electrostatic perspective
Computational and Structural Biotechnology Journal, vol. 18, pp. 2799-2809
2019
Rios de la Rosa J.M., Pingrajai P., Pelliccia M., Spadea A., Lallana E., Gennari A., Stratford I.J., Rocchia W., Tirella A., Tirelli N.
Binding and Internalization in Receptor-Targeted Carriers: The Complex Role of CD44 in the Uptake of Hyaluronic Acid-Based Nanoparticles (siRNA Delivery)
Advanced healthcare materials, vol. 8, (no. 24)
2019
Ragusa E., Gastaldo P., Zunino R., Ferrarotti M.J., Rocchia W., Decherchi S.
Cognitive Insights into Sentic Spaces Using Principal Paths
Cognitive Computation, vol. 11, (no. 5), pp. 656-675