Pubblicazioni

Exploring macro- and microscopic features of binary L-menthol/xylenol isomers mixtures: An integrated experimental and computational investigation

2025 - JOURNAL OF MOLECULAR LIQUIDS

Alhadid, Ahmad; Mangiacapre, Emanuela; Tsimopoulos, Christoforos; Celso, Fabrizio Lo; Russina, Olga; Minceva, Mirjana; Triolo, Alessandro

Design of protein-binding peptides with controlled binding affinity: the case of SARS-CoV-2 receptor binding domain and angiotensin-converting enzyme 2 derived peptides

2024 - FRONTIERS IN MOLECULAR BIOSCIENCES

Parisi, G.; Piacentini, R.; Incocciati, A.; Bonamore, A.; Macone, A.; Rupert, J.; Zacco, E.; Miotto, M.; Milanetti, E.; Tartaglia, G. G.; Ruocco, G.; Boffi, A.; Di Rienzo, L.

Computational evidences of a misfolding event in an aggregationâprone light chain preceding the formation of the nonânative pathogenic dimer

2024 - PROTEINS

Desantis, Fausta; Miotto, Mattia; Milanetti, Edoardo; Ruocco, Giancarlo; DI RIENZO, Lorenzo

A Hierarchical Nano to Micro Scale Modelling of 3D Printed Nano-Reinforced Polylactic Acid: Micropolar Modelling and Molecular Dynamics Simulation

2024 - NANOMATERIALS

Rezaei, Abdolmajid; Izadi, Razie; Fantuzzi, Nicholas

Cryo-EM architecture of a near-native stretch-sensitive membrane microdomain

2024 - NATURE

Kefauver, Jennifer M.; Hakala, Markku; Zou, Luoming; Alba, Josephine; Espadas, Javier; Tettamanti, Maria G.; GajiÄ, Jelena; Gabus, Caroline; Campomanes, Pablo; Estrozi, Leandro F.; Sen, Nesli E.; Vanni, Stefano; Roux, AurÃ©lien; Desfosses, Ambroise; Loewith, Robbie

A Study on the Effect of Doping Metallic Nanoparticles on Fracture Properties of Polylactic Acid Nanofibres via Molecular Dynamics Simulation

2023 - NANOMATERIALS

Izadi, Razie; Trovalusci, Patrizia; Fantuzzi, Nicholas

Thermomechanical characteristics of green nanofibers made from polylactic acid: An insight into tensile behavior via molecular dynamics simulation

2023 - MECHANICS OF MATERIALS

Izadi, Razie; Tuna, Meral; Trovalusci, Patrizia; Fantuzzi, Nicholas

5-Oxohexahydroquinolines bearing 4-pyridyl methyl carboxylate as P-glycoprotein inhibitors and multidrug resistance reversal agents in cancer cells

2023 - JOURNAL OF MOLECULAR STRUCTURE

Ranjbar, Sara; Faramin Lashkarian, Faramak; Khoshneviszadeh, Mehdi; Moosavi, Fatemeh; Sakhteman, Amirhossein; Zargari, Farshid; Saso, Luciano; Firuzi, Omidreza; Edraki, Najmeh

Electric-driven membrane poration. A rationale for water role in the kinetics of pore formation

2022 - BIOELECTROCHEMISTRY

Marracino, P.; Caramazza, L.; Montagna, M.; Ghahri, R.; D'Abramo, M.; Liberti, M.; Apollonio, F.

Inferring the stabilization effects of SARS-CoV-2 variants on the binding with ACE2 receptor

2022 - COMMUNICATIONS BIOLOGY

Miotto, M.; Di Rienzo, L.; Gosti, G.; Bo', L.; Parisi, G.; Piacentini, R.; Boffi, A.; Ruocco, G.; Milanetti, E.

Absorption behavior of doxorubicin hydrochloride in visible region in different environments: a combined experimental and computational study

2022 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chen, C. G.; Nardi, A. N.; Giustini, M.; D'Abramo, M.

KDM6A missense variants hamper H3 histone demethylation in lung squamous cell carcinoma

2022 - COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL

Biagini, Tommaso; Petrizzelli, Francesco; Bianco, SALVATORE DANIELE; Liorni, Niccolo'; Napoli, Alessandro; Castellana, Stefano; Luigi Vescovi, Angelo; Carella, Massimo; Caputo, Viviana; Mazza, Tommaso

Atomic-Level View of the Functional Transition in Vertebrate Hemoglobins: The Case of Antarctic Fish Hbs

2022 - JOURNAL OF CHEMICAL INFORMATION AND MODELING

Balasco, Nicole; Paladino, Antonella; Graziano, Giuseppe; D'Abramo, Marco; Vitagliano, Luigi

Formulation matters! A spectroscopic and molecular dynamics investigation on the peptide CIGB552 as itself and in its therapeutical formulation

2021 - JOURNAL OF PEPTIDE SCIENCE

Savioli, Marco; Antonelli, Lorenzo; Bocchinfuso, Gianfranco; Cavalieri, Francesca; Cimino, Rita; Gatto, Emanuela; Placidi, Ernesto; Fernandez Masso, Julio Raul; Garay Perez, Hilda; Santana, Hector; Guerra-Vallespi, Maribel; Venanzi, Mariano

A computational approach to investigate tdp-43 rna-recognition motif 2 c-terminal fragments aggregation in amyotrophic lateral sclerosis

2021 - BIOMOLECULES

Grassmann, G.; Miotto, M.; Di Rienzo, L.; Salaris, F.; Silvestri, B.; Zacco, E.; Rosa, A.; Tartaglia, G. G.; Ruocco, G.; Milanetti, E.

Phosphorylation, mgâadp, and inhibitors differentially shape the conformational dynamics of the aâloop of auroraâa

2021 - BIOMOLECULES

Musavizadeh, Z.; Grottesi, A.; Guarguaglini, G.; Paiardini, A.

The self-aggregation of porphyrins with multiple chiral centers in organic/aqueous media: the case of sugar: the steroid-porphyrin conjugates

2020 - MOLECULES

Stefanelli, M.; Mandoj, F.; Magna, G.; Lettieri, R.; Venanzi, M.; Paolesse, R.; Monti, D.

Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a trp-cage

2019 - PHYSICAL CHEMISTRY CHEMICAL PHYSICS

D'Abramo, M.; Del Galdo, S.; Amadei, A.

Elastic properties of polymer composites reinforced with C60 fullerene and carbon onion: Molecular dynamics simulation

2019 - PHYSICA. B, CONDENSED MATTER

Izadi, R.; Ghavanloo, E.; Nayebi, A.

Activated wetting of nanostructured surfaces: reaction coordinates, finite size effects, and simulation pitfalls

2018 - JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL

Amabili, M.; Meloni, S.; Giacomello, A.; Casciola, C. M.

Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study

2018 - THE JOURNAL OF CHEMICAL PHYSICS

Bernardi, M.; Marracino, P.; Ghaani, M. R.; Liberti, M.; Del Signore, F.; Burnham, C. J.; Garate, J. -A.; Apollonio, F.; English, N. J.

Leveraging the cruzain S3 subsite to increase affinity for reversible covalent inhibitors

2018 - BIOORGANIC CHEMISTRY

Cianni, Lorenzo; Sartori, Geraldo; Rosini, Fabiana; De Vita, Daniela; Pires, Gabriel; Lopes, Bianca Rebelo; LeitÃ£o, Andrei; Burtoloso, Antonio C B; Montanari, Carlos A

Computational modeling of the effective Youngâs modulus values of fullerene molecules: a combined molecular dynamics simulation and continuum shell model

2018 - JOURNAL OF MOLECULAR MODELING

Ghavanloo, E.; Izadi, R.; Nayebi, A.

yVDAC2, the second mitochondrial porin isoform of Saccharomyces cerevisiae

2018 - BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Guardiani, C.; Magri, A.; Karachitos, A.; Di Rosa, M. C.; Reina, S.; Bodrenko, I.; Messina, A.; Kmita, H.; Ceccarelli, M.; De Pinto, V.

Three-body potential for simulating bond swaps in molecular dynamics

2017 - THE EUROPEAN PHYSICAL JOURNAL. E, SOFT MATTER

Sciortino, Francesco