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
Article Journal
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
Siryk S.V., Vasylyeva N.
INITIAL-BOUNDARY VALUE PROBLEMS TO SEMILINEAR MULTI-TERM FRACTIONAL DIFFERENTIAL EQUATIONS
Communications on Pure and Applied Analysis, vol. 22, (no. 7), pp. 2321-2364
Article Journal
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
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
Gagliardi L., Rocchia W.
SiteFerret: Beyond Simple Pocket Identification in Proteins
Journal of Chemical Theory and Computation

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