IIT Publications Search

Publications
2023
Yang W., Rocchia W.
Biomolecular Electrostatic Phenomena: An Evergreen Field
Journal of Physical Chemistry B, vol. 127, (no. 18), pp. 3979-3981
2023
Balboni B., Masi M., Rocchia W., Girotto S., Cavalli A.
GSK-3β Allosteric Inhibition: A Dead End or a New Pharmacological Frontier?
International Journal of Molecular Sciences, vol. 24, (no. 8)
2023
Soler M.A., Minovski N., Rocchia W., Fortuna S.
Replica-exchange optimization of antibody fragments
Computational Biology and Chemistry, vol. 103
2023
Soler M. A., Minovski N., Rocchia W., Fortuna S.
Replica-exchange optimization of antibody fragments
Computational Biology and Chemistry, vol. 103
2023
Douaki A., Stuber A., Hengsteler J., Momotenko D., Rogers D.M., Rocchia W., Hirst J.D., Nakatsuka N., Garoli D.
Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets
Chemical Communications, vol. 59, (no. 99), pp. 14713-14716
2023
Douaki A., Stuber A., Hengsteler J., Momotenko D., Rogers D. M., Rocchia W., Hirst J. D., Nakatsuka N., Garoli D.
Theoretical Analysis of Divalent Cation Effects on Aptamer Recognition of Neurotransmitter Targets
Chemical Communications
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, vol. 18, (no. 8), pp. 5068-5078
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
Siryk S.V., Rocchia W.
Arbitrary-Shape Dielectric Particles Interacting in the Linearized Poisson-Boltzmann Framework: An Analytical Treatment
Journal of Physical Chemistry B, vol. 126, (no. 49), pp. 10400-10426
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
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
2022
Gagliardi L., Rocchia W.
SiteFerret: Beyond Simple Pocket Identification in Proteins
Journal of Chemical Theory and Computation
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)
DOI 10.3390/bios12080574 Article Journal
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)