Publications

• S. Cambiaso, A. Tagliabue, D. Bochicchio, A. Tinti, F. Rasera, A. Giacomello, "Solid–liquid interfaces in MARTINI 3: Modeling approaches and the case study of silica surfaces in water", Surfaces and Interfaces, 106997, 2025. DOI: https://doi.org/10.26434/chemrxiv-2024-bkmwz-v2 

• E. Telari, A. Tinti, M. Settem, C. Guardiani, L.K. Kunche, M. Rees, H. Hoddinott, A. Giacomello, "Inherent structural descriptors via machine learning", Reports on Progress in Physics 88 (6), 068002, 2025. DOI: https://doi.org/10.1088/1361-6633/add95b 

• M. Giladi, S. Kredi, C. Guardiani, L. Aviram, P. Vaňková, P. Man, A. Giacomello, "Structural mechanisms of allosteric regulation in the human cis-prenyltransferase complex", bioRxiv, 2025.05.09.652838, 2025. DOI: https://doi.org/10.1101/2025.05.09.652838 

• F. Rasera, I.J. Gresham, A. Tinti, C. Neto, A. Giacomello, "Molecular Origin of Slippery Behavior in Tethered Liquid Layers", ACS nano 19 (8), 8020-8029, 2025. DOI: https://doi.org/10.1021/acsnano.4c15843  

• N. Daus, F. Costa, C. Guardiani, M. Lipinsky, A. Ben-Bassat, Y. Haitin, A. Giacomello, "BPS2025-PIP2 and Ca2+-calmodulin allosterically regulate the inactivation of the voltage-dependent potassium channel Kv7.1", Biophysical Journal 124 (3), 345a, 2025.

• L. Coronel, G. Di Muccio, B.S. Rothberg, A. Giacomello, V. Carnevale, "Lipid-mediated hydrophobic gating in the BK potassium channel", Nature Communications 16 (1), 7354, 2025. DOI: https://doi.org/10.1038/s41467-025-61638-9 

• S. Kondrat, L. Schimmele, A. Giacomello, M. Tasinkevych, S. Dietrich, "Manipulating wetting and pore filling by wall transparency", Communications Physics 8 (1), 328, 2025. DOI: https://doi.org/10.1038/s42005-025-02239-2 

• N. Dhakal, Y. Cao, F. Costa, R. Galeazzi, A. Giacomello, S. Hackbarth, "Mapping Berberine distribution in liposomes: the role of drug-phospholipid interactions in localization and release", International Journal of Pharmaceutics, 126112, 2025. DOI: https://doi.org/10.1016/j.ijpharm.2025.126112 

• S. Weng, A. Douaki, M. Tsutsui, G. Lanzavecchia, A. Sapunova, L. Iannetti, A. Giacomello, "Gated MoS2/SiN Nanochannel for Tunable Ion Transport and Protein Translocation", arXiv preprint arXiv: 2508.19023, 2025

• G. Paulo, A. Gubbiotti, G. Di Muccio, A. Giacomello, "Voltage controlled iontronic switches: a computational method to predict electrowetting in hydrophobically gated nanopores", International Journal of Smart and Nano Materials 15 (1), 165-185, 2024. DOI: https://doi.org/10.1080/19475411.2023.2300332 

• S. Cambiaso, F. Rasera, A. Tinti, D. Bochicchio, Y. Grosu, G. Rossi, A. Giacomello, "Local grafting heterogeneities control water intrusion and extrusion in nanopores", Communications Materials 5 (1), 100, 2024. DOI: https://doi.org/10.1038/s43246-024-00531-2  

• G. Paulo, L. Bartolomé, O. Bondarchuk, S. Meloni, Y. Grosu, A. Giacomello, "Partial Water Intrusion and Extrusion in Hydrophobic Nanopores for Thermomechanical Energy Dissipation", The Journal of Physical Chemistry C 128 (29), 12036-12045, 2024. DOI: https://doi.org/10.1021/acs.jpcc.4c02900 

• C. Guardiani, A. Giacomello, "Characterizing bradykinin-derived membrane-sensing peptides through molecular dynamics", JOURNAL OF PEPTIDE SCIENCE 30, 2024.

• G. Lanzavecchia, A. Sapunova, A. Douaki, S. Weng, D. Momotenko, G. Paulo, A. Giacomello, "Tailored Fabrication of 3D Nanopores Made of Dielectric Oxides for Multiple Nanoscale Applications", Nano Letters 24 (33), 10098-10105, 2024. DOI: https://doi.org/10.1021/acs.nanolett.4c02117 

• L. Iannetti, S. Cambiaso, F. Rasera, A. Giacomello, G. Rossi, D. Bochicchio, "The surface tension of Martini 3 water mixtures", The Journal of Chemical Physics 161 (8), 2024. DOI: https://doi.org/10.1063/5.0221199 

• M. Settem, M.M. Gianetti, R. Guerra, N. Manini, R. Ferrando, A. Giacomello, "Gold Clusters on Graphene/Graphite—Structure and Energy Landscape", Small Science 4 (9), 2400078, 2024. DOI: https://doi.org/10.1002/smsc.202400078

• F. Costa, G. Giorgini, C. Minnelli, G. Mobbili, C. Guardiani, A. Giacomello, "Membrane composition allows the optimization of berberine encapsulation in liposomes", Molecular Pharmaceutics 21 (11), 5818-5826, 2024. DOI: https://doi.org/10.1021/acs.molpharmaceut.4c00830

• M. Baldelli, G. Di Muccio, F. Viola, A. Giacomello, F. Cecconi, S. Balme, "Performance of Single Nanopore and Multi‐Pore Membranes for Blue Energy", ChemPhysChem 25 (23), e202400395, 2024. DOI: https://doi.org/10.1002/cphc.202400395

• D. Caprini, F. Battista, P. Zajdel, G. Di Muccio, C. Guardiani, B. Trump, A. Giacomello, "Bubbles enable volumetric negative compressibility in metastable elastocapillary systems", Nature Communications 15 (1), 5076, 2024. DOI: https://doi.org/10.1038/s41467-024-49136-w

• F. Cecconi, G. Costantini, C. Guardiani, M. Baldovin, A. Vulpiani. "Correlation, response and entropy approaches to allosteric behaviors: a critical comparison on the ubiquitin case", Physical Biology, 20(5), 2023. DOI: https://doi.org/10.1088/1478-3975/ace1c5 

• G. Paulo, A. Gubbiotti, A. Giacomello, "An atomistically informed multiscale approach to the intrusion and extrusion of water in hydrophobic nanopores", The Journal of Chemical Physics 158 (20) 2023. DOI: https://doi.org/10.1063/5.0147647 

• E. Amayuelas, M: Tortora, L. Bartolomé, J.D. Littlefair, G. Paulo, A. Le Donne, B. Trump, A.A. Yakovenko, M. Chorążewski, A. Giacomello, P. Zajdel, S. Meloni, and Y. Grosu. "Mechanism of Water Intrusion into Flexible ZIF-8: Liquid Is Not Vapor" Nano Letters, (12), 23, 2023. DOI: https://doi.org/10.1021/acs.nanolett.3c00235 

• L. JW Johnson, G. Paulo, L. Bartolomé, E. Amayuelas, A. Gubbiotti, D. Mirani, A. Le Donne, G. A López, G. Grancini, P. Zajdel, S. Meloni, A. Giacomello, Y. Grosu. "Optimization of the wetting-drying characteristics of hydrophobic metal organic frameworks via crystallite size: The role of hydrogen bonding between intruded and bulk liquid", Journal of Colloid and Interface Science 645, 775-783, 2023. DOI:  https://doi.org/10.1016/j.jcis.2023.04.059 

• C.A.Z. Bassetto, F. Costa, C. Guardiani, F. Bezanilla and A. Giacomello. "Noncanonical electromechanical coupling paths in cardiac hERG potassium channel". Nature Communications 14, 1110 (2023). DOI: https://doi.org/10.1038/s41467-023-36730-7 

• G. Paulo, A. Gubbiotti, Y. Grosu, S. Meloni and A. Giacomello. "The impact of secondary channels on the wetting properties of interconnected hydrophobic nanopores", Communications Physics, 6(1), 21., 2023. DOI: https://doi.org/10.1038/s42005-023-01140-0 

• A. Tinti, A. Giacomello, S. Meloni, C.M. Casciola, "Classical nucleation of vapor between hydrophobic plates", The Journal of Chemical Physics 158 (13), 2023. DOI: https://doi.org/10.1063/5.0140736 

• M. Settem, C. Roncaglia, R. Ferrando, A. Giacomello, "Structural transformations in Cu, Ag, and Au metal nanoclusters", The Journal of Chemical Physics 159 (9), 2023. DOI: https://doi.org/10.1063/5.0159257 

• A. Giacomello, "What keeps nanopores boiling", The journal of chemical physics 159 (11), 2023. DOI: https://doi.org/10.1063/5.0167530 

• E. Telari, A. Tinti, M. Settem, L. Maragliano, R. Ferrando, A. Giacomello, "Charting nanocluster structures via convolutional neural networks", ACS nano 17 (21), 21287-21296, 2023. DOI: https://doi.org/10.1021/acsnano.3c05653 

• C. Brito, H.J. Butt, A. Giacomello, "Chemical physics of controlled wettability and super surfaces", The Journal of Chemical Physics 159 (15), 150402, 2023. DOI: https://doi.org/10.1063/5.0177250 

• G. Paulo, K. Sun, G. Di Muccio, A. Gubbiotti, B. Morozzo della Rocca, J. Geng, G. Maglia, A. Giacomello, "Hydrophobically gated memristive nanopores for neuromorphic applications", Nature Communications 14 (1), 8390, 2023. DOI: https://doi.org/10.1038/s41467-023-44019-y 

• M.M.Z. Asl, C.A. Dorao, A. Giacomello, M. Fernandino, "Digital holographic microscopy for measurement of instantaneous contact angle of an evaporating droplet", Experiments in Fluids 64 (9), 152, 2023. DOI: https://doi.org/10.1007/s00348-023-03495-2 

• F. Costa, R. Ocello, C. Guardiani, A. Giacomello, M. Masetti, "Integrated Approach Including Docking, MD Simulations, and Network Analysis Highlights the Action Mechanism of the Cardiac hERG Activator RPR260243", Journal of Chemical Information and Modeling 63 (15), 4888-4899, 2023. DOI: https://doi.org/10.1021/acs.jcim.3c00596 

• M. Settem, R. Ferrando, A. Giacomello, "Correction: Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifs", Nanoscale 15 (14), 6865-6865, 2023.

• M. Settem, R. Ferrando, and A. Giacomello. "Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifs", Nanoscale, 14(3), 939-952., 2022. DOI: https://doi.org/10.1039/D1NR05078H 

• C. Guardiani, F. Cecconi, L. Chiodo, G. Cottone, P. Malgaretti, L. Maragliano, M. L. Barabash, G. Camisasca, M. Ceccarelli, B. Corry, R. Roth, A. Giacomello and B. Roux, "Computational methods and theory for ion channel research", Advances in Physics: X, 7:1, 2022. DOI: https://doi.org/10.1080/23746149.2022.2080587 

• A. Gubbiotti, M. Baldelli, G. Di Muccio, P. Malgaretti, S. Marbach and M. Chinappi, "Electroosmosis in nanopores: computational methods and technological applications", Advances in Physics: X, 7:1, 2022. DOI: https://doi.org/10.1080/23746149.2022.2036638 

• A. Le Donne, A. Tinti, E. Amayuelas, H. K. Kashyap, G. Camisasca, R. C. Remsing, R. Roth, Y. Grosu and S. Meloni, "Intrusion and extrusion of liquids in highly confining media: bridging fundamental research to applications", Advances in Physics: X, 7:1, 2022. DOI: https://doi.org/10.1080/23746149.2022.2052353 

• E. Telari, A. Tinti and A. Giacomello, "Intrinsic and apparent slip at gas-enriched liquid–liquid interfaces: a molecular dynamics study", Journal of Fluid Mechanics, 938, A35 2022. Cambridge University Press. DOI: https://doi.org/10.1017/jfm.2022.162 

• F. Costa, C. Guardiani and A. Giacomello, "Molecular dynamics simulations suggest possible activation and deactivation pathways in the hERG channel", Commun Biol 5, 165 2022. DOI: https://doi.org/10.1038/s42003-022-03074-9 

• F. Costa, C. Guardiani and A. Giacomello, "Exploring Kv1.2 Channel Inactivation Through MD Simulations and Network Analysis." Front. Mol. Biosci. 8:784276. 2021. DOI: [https://doi.org/10.3389/fmolb.2021.784276 

• C. Guardiani, D. Sun and A. Giacomello, "Unveiling the Gating Mechanism of CRAC Channel: A Computational Study." Front. Mol. Biosci. 8:773388. 2021. DOI: https://doi.org/10.3389/fmolb.2021.773388 

• M. Silvestrini, A. Tinti, A. Giacomello, C. Brito, "Can one predict a drop contact angle?", Advanced Materials Interfaces, 2021: 2101005. DOI: https://doi.org/10.1002/admi.202101005 

• A. Giacomello, C.M. Casciola, Y. Grosu, S. Meloni, "Liquid intrusion in and extrusion from non-wettable nanopores for technological applications", Eur. Phys. J. B, 94, 8, 1-24, 2021. DOI: https://doi.org/10.1140/epjb/s10051-021-00170-3 

• M. Tortora, P. Zajdel, A.R. Lowe, M. Chorążewski, J.B. Leão, G.V. Jensen, M. Bleuel, A. Giacomello, C.M. Casciola, S. Meloni, Y. Grosu, "Giant Negative Compressibility by Liquid Intrusion into Superhydrophobic Flexible Nanoporous Frameworks", Nano Lett., 21, 7, 2848–2853, 2021. DOI: https://doi.org/10.1021/acs.nanolett.0c04941 

• A. Tinti, G. Camisasca, A. Giacomello, "Structure and dynamics of water confined in cylindrical nanopores with varying hydrophobicity", Philosophical Transactions of the Royal Society A, 379, 2208, 20200403, 2021. DOI: https://doi.org/10.1098/rsta.2020.0403 

• W.A.T. Gibby, O.A. Fedorenko, C. Guardiani, M.L. Barabash, T. Mumby, S.K. Roberts, D.G. Luchinsky, P.V.E. McClintock, "Application of a statistical and linear response theory to multi-ion Na+ conduction in NaChBac", Entropy, 23, 249, 2021, DOI: https://doi.org/10.3390/e23020249 

• M.L. Barabash, W.A.T. Gibby, C. Guardiani, A. Smolyanitsky, D.G. Luchinsky, P.V.E. McClintock, "Origin and control of ionic hydration patterns in nanopores." Commun Mater 2, 65, 2021. DOI: https://doi.org/10.1038/s43246-021-00162-x 

• O.A. Fedorenko, I.A. Khovanov, S.K. Roberts, C. Guardiani, "Changes in Ion Selectivity Following the Asymmetrical Addition of Charge to the Selectivity Filter of Bacterial Sodium Channels", Entropy, 22, 1390, 2020, DOI: https://doi.org/10.3390/e22121390 

• A. Giacomello and R. Roth, "Bubble formation in nanopores: a matter of hydrophobicity, geometry and size", Advances in Physics: X, Vol. 5 NO. 1, 1817780, 2020. DOI: https://doi.org/10.1080/23746149.2020.1817780 

• G. Camisasca, A. Tinti, A. Giacomello, "Gas-induced drying in nanopores", J. Phys. Chem. Lett., 11, 9171-9177, 2020. DOI: https://doi.org/10.1021/acs.jpclett.0c02600 

• Y. Grosu, Y. Zhao, A. Giacomello, S. Meloni, J.-L. Dauvergne, A. Nikulin, E. Palomo, Y. Ding, A. Faik, "Hierarchical macro-nanoporous metals for leakage-free high-thermal conductivity shape-stabilized phase change materials", Applied Energy, Vol. 269, 115088, 2020. DOI: https://doi.org/10.1016/j.apenergy.2020.115088 

• S. Marchio, S. Meloni, A. Giacomello, C. M. Casciola, "Wetting and recovery of nano-patterned surfaces beyond the classical picture", Nanoscale, 11, 21458-21470, 2019. DOI: https://doi.org/10.1039/C9NR05105H 

• A. Giacomello, L. Schimmele, S. Dietrich, M. Tasinkevych, "Recovering superhydrophobicity in nanoscale and macroscale surface textures", Soft Matter, 15, 7462-7471, 2019. DOI: https://doi.org/10.1039/C9SM01049A