IIT Publications Search

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
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
Bendandi A., Dante S., Diaspro A., Rocchia W.
Electrostatic Interactions in Nucleosomes: a Comprehensive Analysis
Remote BioExcel Winter School on Biomolecular Simulations
Poster Conference
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
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
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
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)
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