BRANCATO, Giuseppe
BRANCATO, Giuseppe
Classe di Scienze
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.
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution
2008 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
A fluorescent molecular rotor showing vapochromism, aggregation-induced emission, and environmental sensing in living cells
2016 Koenig, Matthias; Storti, Barbara; Bizzarri, Ranieri; Guldi, Dirk M.; Brancato, Giuseppe; Bottari, Giovanni
A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations
2008 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
A mean field approach for molecular simulations of fluid systems
2005 Brancato, Giuseppe; Di Nola, A; Barone, Vincenzo; Amadei, A.
A Mean Field Approach for Molecular Simulations of Liquids and Solutions
2005 Brancato, Giuseppe; A., Di Nola; Barone, Vincenzo; A., Amadei
A polarizable multistate empirical valence bond model for proton transport in aqueous solution
2005 Brancato, Giuseppe; Tuckerman, Me
A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: Analysis of H bonding and bulk effects on spectroscopic properties
2006 Brancato, Giuseppe; Rega, N; Barone, Vincenzo
Accurate density functional calculations of near-edge X-ray and optical absorption spectra of liquid water using nonperiodic boundary conditions: The role of self-interaction and long-range effects
2008 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems
2013 Sonja, Grubišić; Brancato, Giuseppe; Barone, Vincenzo
Benzothiopyranoindole-Based Antiproliferative Agents: Synthesis, Cytotoxicity, Nucleic Acids Interaction, and Topoisomerases Inhibition Properties
2009 L., DALLA VIA; S., MARCIANI MAGNO; O., Gia; A. M., Marini; F., DA SETTIMO; S., Salerno; C., LA MOTTA; F., Simorini; S., Taliani; A., Lavecchia; C., DI GIOVANNI; Brancato, Giuseppe; Barone, Vincenzo; E., Novellino
Boundary condition effects on the dynamic and electric properties of hydration layers
2015 Chandramouli, Balasubramanian; Zazza, Costantino; Mancini, Giordano; Brancato, Giuseppe
Breaking the Hydrophobicity of the MscL Pore: Insights into a Charge-Induced Gating Mechanism
2015 Chandramouli, Balasubramanian; DI MAIO, Danilo; Mancini, Giordano; Barone, Vincenzo; Brancato, Giuseppe
Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides
2016 Grubisic, Sonja; Chandramouli, Balasubramanian; Barone, Vincenzo; 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
Chapter 2. Extending the Range of Computational Spectroscopy by QM/MM Approaches. Time-dependent and Time-independent routes
2010 Barone, Vincenzo; M., Biczysko; Brancato, Giuseppe
Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics
2016 Dreyer, Jens; Brancato, Giuseppe; Ippoliti, Emiliano; Genna, Vito; De Vivo, Marco; Carloni, Paolo; Rothlisberger, Ursula
Combining the Fluctuating Charge Method, Non-periodic Boundary Conditions and Meta-dynamics: Aqua Ions as Case Studies
2014 Mancini, Giordano; Brancato, Giuseppe; Barone, Vincenzo
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
Dual fluorescence through Kasha's rule breaking: an unconventional photomechanism for intracellular probe design
2015 Brancato, Giuseppe; Signore, Giovanni; Neyroz, Paolo; Polli, Dario; Cerullo, Giulio; Abbandonato, Gerardo; Nucara, Luca; Barone, Vincenzo; Beltram, Fabio; Bizzarri, Ranieri