Pubblicazioni

Oleochemical carbonates: A comprehensive characterization of an emerging class of organic compounds

2023 - JOURNAL OF MOLECULAR LIQUIDS
Triolo, Alessandro; Chaban, Vitaly V.; Lo Celso, Fabrizio; Leonelli, Francesca; Vogel, Michael; Steinrücken, Elisa; Del Giudice, Alessandra; Ottaviani, Carlo; Kenar, James A.; Russina, Olga

Noncanonical electromechanical coupling paths in cardiac hERG potassium channel

2023 - NATURE COMMUNICATIONS
Bassetto Jr, Carlos A. Z.; Costa, Flavio; Guardiani, Carlo; Bezanilla, Francisco; Giacomello, Alberto

Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis

2023 - MOLECULES
Nardi, A. N.; Olivieri, A.; Amadei, A.; Salvio, R.; D'Abramo, M.

The impact of secondary channels on the wetting properties of interconnected hydrophobic nanopores

2023 - COMMUNICATIONS PHYSICS
Paulo, Gonçalo; Gubbiotti, Alberto; Grosu, Yaroslav; Meloni, Simone; Giacomello, Alberto

Liquid structure of a water-based, hydrophobic and natural deep eutectic solvent: The case of thymol-water. A Molecular Dynamics study

2023 - JOURNAL OF MOLECULAR LIQUIDS
Triolo, A.; Lo Celso, F.; Russina, O.

Monomeric and dimeric states of human ZO1-PDZ2 are functional partners of the SARS-CoV-2 E protein

2023 - COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
Giacon, Noah; Lo Cascio, Ettore; Davidson, Darcy S.; Polêto, Marcelo D.; Lemkul, Justin A.; Pennacchietti, Valeria; Pagano, Livia; Zamparelli, Carlotta; Toto, Angelo; Arcovito, Alessandro

Investigation of the Entry Pathway and Molecular Nature of σ1 Receptor Ligands

2023 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Pascarella, Gianmarco; Antonelli, Lorenzo; Narzi, Daniele; Battista, Theo; Fiorillo, Annarita; Colotti, Gianni; Guidoni, Leonardo; Morea, Veronica; Ilari, Andrea

A study of cyanidin/alginate complexation: Influence of pH in assembly and chiral properties

2023 - CARBOHYDRATE POLYMERS
Chotechuang, Nattida; Di Gianvincenzo, Paolo; Chen, CHENG GIUSEPPE; Nardi, Alessandro Nicola; Padró, Daniel; Boonla, Chanchai; Ortore, Maria Grazia; D' Abramo, Marco; Moya, Sergio E

Mechanism of water intrusion into flexible {ZIF}-8: liquid is not vapor

2023 - NANO LETTERS
Amayuelas, Eder; Tortora, Marco; Bartolom('(e)), Luis; David Littlefair, Josh; Paulo, Gon(c(c))alo; LE DONNE, Andrea; Trump, Benjamin; Andreevich Yakovenko, Andrey; (z))ewski, Miros(l)aw Chor(k(a))(.; Giacomello, Alberto; Zajdel, Pawe(l); Meloni, Simone; Grosu, Yaroslav

Structural transformations in Cu, Ag, and Au metal nanoclusters

2023 - JOURNAL OF CHEMICAL PHYSICS ONLINE
Settem, Manoj; Roncaglia, Cesare; Ferrando, Riccardo; Giacomello, Alberto

Charting Nanocluster Structures via Convolutional Neural Networks

2023 - ACS NANO
Telari, Emanuele; Tinti, Antonio; Settem, Manoj; Maragliano, Luca; Ferrando, Riccardo; Giacomello, Alberto

Dynamical changes of SARS-CoV-2 spike variants in the highly immunogenic regions impact the viral antibodies escaping

2023 - PROTEINS
Di Rienzo, L.; Miotto, M.; Desantis, F.; Grassmann, G.; Ruocco, G.; Milanetti, E.

The Complex Story Behind a Deep Eutectic Solvent Formation as Revealed by L-Menthol Mixtures with Butylated Hydroxytoluene Derivatives

2023 - ACS SUSTAINABLE CHEMISTRY & ENGINEERING
Busato, M; Mannucci, G; Rocchi, La; Di Pietro, Me; Capocefalo, A; Zorzi, E; Casu, P; Veclani, D; Castiglione, F; Mele, A; Martinelli, A; Postorino, P; D'Angelo, P

Unraveling the Ag+ ion coordination and solvation thermodynamics in the 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid

2023 - JOURNAL OF MOLECULAR LIQUIDS
Busato, M; D'Angelo, P; Lapi, A; Tavani, F; Veclani, D; Tolazzi, M; Melchior, A

Evolution of the La(III) ion coordination sphere in ethylammonium nitrate solution upon water addition

2023 - JOURNAL OF MOLECULAR LIQUIDS
Sessa, F; Busato, M; Meneghini, C; Migliorati, V; Lapi, A; D'Angelo, P

MD–Ligand–Receptor: A High-Performance Computing tool for characterizing Ligand–Receptor binding interactions in Molecular Dynamics trajectories

2023 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Pieroni, Michele; Madeddu, Francesco; Di Martino, Jessica; Arcieri, Manuel; Parisi, Valerio; Bottoni, Paolo; Castrignanò, Tiziana

Divide, conquer and reconstruct: How to solve the 3D structure of recalcitrant Micro-Exon Gene (MEG) protein from Schistosoma mansoni

2023 - PLOS ONE
Nedvedova, Stepanka; Guillière, Florence; Miele, Adriana Erica; Cantrelle, François-Xavier; Dvorak, Jan; Walker, Olivier; Hologne, Maggy

Editorial: Understanding membrane transporters: from structure to function

2023 - FRONTIERS IN MOLECULAR BIOSCIENCES
Pasquadibisceglie, Andrea; Bonaccorsi Di Patti, Maria Carmela; Miniero, Daniela Valeria; Musci, Giovanni; Polticelli, Fabio

On the formation of inner-sphere solvation complexes in dilute acetonitrile solutions of the Hg(NO3)2 and Hg(TfO)2 salts: a Molecular Dynamics study

2023 - RESULTS IN CHEMISTRY
Migliorati, Valentina; D'Angelo, Paola

Exploring optimal graphene slit-pore width for the physical separation of water-methanol mixture

2023 - JOURNAL OF MOLECULAR LIQUIDS
Bellido-Peralta, Roger; Leoni, Fabio; Calero, Carles; Franzese, Giancarlo

Size–Pore-Dependent Methanol Sequestration from Water–Methanol Mixtures by an Embedded Graphene Slit

2023 - MOLECULES
Bellido-Peralta, Roger; Leoni, Fabio; Calero, Carles; Franzese, Giancarlo

Modelling local and general quantum mechanical properties with attention-based pooling

2023 - COMMUNICATIONS CHEMISTRY
Buterez, D.; Janet, J. P.; Kiddle, S. J.; Oglic, D.; Lio, P.

MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning

2023 - JOURNAL OF CHEMICAL INFORMATION AND MODELING
Buterez, D.; Janet, J. P.; Kiddle, S. J.; Lio, P.

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