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
Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials
2025 Ferretti, Alfonso; Melani, Giacomo; Benedetti, Luca; Sorodoc, Robert A.; Fortunelli, Alessando; Brancato, Giuseppe
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
Chemical Speciation and Coordination Behavior of 8-Hydroxyquinoline-2-carboxylic Acid with Divalent Cations in Aqueous Solution: An Irving–Williams Series Study
2025 Baryłka, Anna; Bukrym, Rafał; Ryza, Izabela; Bretti, Clemente; Sinha, Sourab; Cappai, Rosita; Lando, Gabriele; Akintola, Oluseun; Plass, Winfried; Godlewska-Zyłkiewicz, Beata; Brancato, Giuseppe; Milea, Demetrio; Gama, Sofia
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 Spectroscopy by Classical Time-Dependent Approaches
2011 Brancato, Giuseppe; Rega, Nadia