Sfoglia per Autore
Computational study of the DPAP molecular rotor in various environments: From force field development to molecular dynamics simulations and spectroscopic calculations
2017 Macchiagodena, Marina; Del Frate, Gianluca; Brancato, Giuseppe; Chandramouli, Balasubramanian; Mancini, Giordano; Barone, Vincenzo
Thermodynamic study on 8-hydroxyquinoline-2-carboxylic acid as a chelating agent for iron found in the gut of Noctuid larvae
2018 Gama, Sofia; Frontauria, Mariachiara; Ueberschaar, Nico; Brancato, Giuseppe; Milea, Demetrio; Sammartano, Silvio; Plass, Winfried
Interplay between lipid lateral diffusion, dye concentration and membrane permeability unveiled by a combined spectroscopic and computational study of a model lipid bilayer
2019 Jan Akhunzada, Muhammad; D'Autilia, Francesca; Chandramouli, Balasubramanian; Bhattacharjee, Nicholus; Catte, Andrea; Di Rienzo, Roberto; Cardarelli, Francesco; Brancato, Giuseppe
In silico investigation of the interaction between the voltage-gated potassium channel Kv4.3 and its auxiliary protein KChIP1
2019 Catte, A.; Ferbel, L.; Bhattacharjee, N.; Jan Akhunzada, M.; D'Agostino, T.; Brancato, G.
Temperature Dependence of the Structure and Dynamics of a Dye-Labeled Lipid in a Planar Phospholipid Bilayer: A Computational Study
2019 Akhunzada, M. J.; Sagresti, L.; Catte, A.; Bhattacharjee, N.; D'Agostino, T.; Brancato, G.
Leveraging Fluorescent Emission to Unitary Yield: Dimerization of Polycyclic Aromatic Hydrocarbons
2019 Miletić, Tanja; Biot, Nicolas; Demitri, Nicola; Brancato, Giuseppe; Kariuki, Benson M.; Bonifazi, Davide
Enabling Racemization of Axially Chiral Subphthalocyanine-Tetracyanobutadiene-Aniline Enantiomers by Triplet State Photogeneration
2020 Lavarda, G.; Bhattacharjee, N.; Brancato, G.; Torres, T.; Bottari, G.
8-hydroxyquinoline-2-carboxylic acid as possible molybdophore: A multi-technique approach to define its chemical speciation, coordination and sequestering ability in aqueous solution
2020 Arena, K.; Brancato, G.; Cacciola, F.; Crea, F.; Cataldo, S.; De Stefano, C.; Gama, S.; Lando, G.; Milea, D.; Mondello, L.; Pettignano, A.; Plass, W.; Sammartano, S.
Enhancing the accuracy of ab initio molecular dynamics by fine tuning of effective two-body interactions: acetonitrile as a test case
2021 Barbosa, N.; Pagliai, M.; Sinha, S.; Barone, V.; Alfe, D.; Brancato, G.
Photoinduced azobenzene-modified DNA dehybridization: Insights into local and cooperativity effects from a molecular dynamics study
2021 Barbosa, N.; Sagresti, L.; Brancato, G.
Expanding the Chemical Space of Tetracyanobuta-1,3-diene (TCBD) through a Cyano-Diels-Alder Reaction: Synthesis, Structure, and Physicochemical Properties of an Anthryl-fused-TCBD Derivative
2021 Mateo, L. M.; Sagresti, L.; Luo, Y.; Guldi, D. M.; Torres, T.; Brancato, G.; Bottari, G.
Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor
2022 Del Frate, G.; Macchiagodena, M.; Akhunzada, M. J.; D'Autilia, F.; Catte, A.; Bhattacharjee, N.; Barone, V.; Cardarelli, F.; Brancato, G.
One-step functionalization of mildly and strongly reduced graphene oxide with maleimide: An experimental and theoretical investigation of the Diels-Alder [4+2] cycloaddition reaction
2022 Ferretti, A.; Sinha, S.; Sagresti, L.; Araya-Hermosilla, E.; Prato, M.; Mattoli, V.; Pucci, A.; Brancato, G.
Stochastic model of solvent exchange in the first coordination shell of aqua Ions
2022 Sagresti, Luca; Peri, Lorenzo; Ceccarelli, Giacomo; Brancato, Giuseppe
Chanalyzer : a computational geometry approach for the analysis of protein channel shape and dynamics
2022 Raffo, Andrea; Gagliardi, Luca; Fugacci, Ulderico; Sagresti, Luca; Grandinetti, Simone; Brancato, Giuseppe; Biasotti, Silvia; Rocchia, Walter
Conformational flexibility of spermidine3+ interacting with DNA double helix
2023 Perepelytsya, Sergiy; Vasiliu, Tudor; Laaksonen, Aatto; Engelbrecht, Leon De Villiers; Brancato, Giuseppe; Mocci, Francesca
Fine tuning the intermolecular interactions of water clusters using dispersion-corrected density functional theory
2023 Ferretti, Alfonso; Canal, Laura; Sorodoc, Robert Andrei; Sinha, Sourab; Brancato, Giuseppe
Thermodynamics of Metal–Acetate Interactions
2024 Jafari, Majid; Li, Zhen; Song, Lin Frank; Sagresti, Luca; Brancato, Giuseppe; Merz, Kenneth M.
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