Here you can find the updated list of all the publications of CSGI members and affilated staff. Please note that the only publications listed here are those published after the affilation of each member. If you are interested in the whole bibliography of CSGI members, including articles and books published before affilation to CSGI, please refer to academic research databases, such as Scopus, Web Of Science, Google Scholar, ect.
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Thermodynamics of Metal-Acetate Interactions- Jafari M. - Li Z. - Song L.F. - Luca Sagresti - Giuseppe Brancato - Merz K.M.
Conformational flexibility of spermidine3+ interacting with DNA double helix- Perepelytsya S. - Vasiliu T. - Laaksonen A. - Engelbrecht L.D.V. - Giuseppe Brancato - Mocci F.
Fine Tuning the Intermolecular Interactions of Water Clusters Using the Dispersion-Corrected Density Functional Theory- Ferretti A. - Canal L. - Sorodoc R.A. - Sinha S. - Giuseppe Brancato
Chanalyzer: A Computational Geometry Approach for the Analysis of Protein Channel Shape and Dynamics- Raffo A. - Gagliardi L. - Fugacci U. - Luca Sagresti - Grandinetti S. - Giuseppe Brancato - Biasotti S. - Rocchia W.
Stochastic Model of Solvent Exchange in the First Coordination Shell of Aqua Ions- Luca Sagresti - Peri L. - Ceccarelli G. - Giuseppe Brancato
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- Ferretti A. - Sinha S. - Luca Sagresti - Araya-Hermosilla E. - Prato M. - Mattoli V. - Pucci A. - Giuseppe Brancato
Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor- Del Frate G. - Macchiagodena M. - Akhunzada M.J. - D’Autilia F. - Catte A. - Bhattacharjee N. - Vincenzo Barone - Cardarelli F. - Giuseppe Brancato
Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case- Barbosa N. - Pagliai M. - Sinha S. - Vincenzo Barone - Alfè D. - Giuseppe Brancato
Photoinduced azobenzene-modified DNA dehybridization: Insights into local and cooperativity effects from a molecular dynamics study- Barbosa N. - Luca Sagresti - Giuseppe Brancato
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- Mateo L.M. - Luca Sagresti - Luo Y. - Guldi D.M. - Torres T. - Giuseppe Brancato - 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- Arena K. - Giuseppe Brancato - Cacciola F. - Crea F. - Cataldo S. - De Stefano C. - Gama S. - Lando G. - Milea D. - Mondello L. - Pettignano A. - Plass W. - Sammartano S.
Enabling Racemization of Axially Chiral Subphthalocyanine-Tetracyanobutadiene-Aniline Enantiomers by Triplet State Photogeneration- Lavarda G. - Bhattacharjee N. - Giuseppe Brancato - Torres T. - Bottari G.
In silico investigation of the interaction between the voltage-gated potassium channel Kv4.3 and its auxiliary protein KChIP1- Catte A. - Ferbel L. - Bhattacharjee N. - Jan Akhunzada M. - D'Agostino T. - Giuseppe Brancato
Leveraging Fluorescent Emission to Unitary Yield: Dimerization of Polycyclic Aromatic Hydrocarbons- Miletić T. - Biot N. - Demitri N. - Giuseppe Brancato - Kariuki B.M. - Bonifazi D.
Temperature Dependence of the Structure and Dynamics of a Dye-Labeled Lipid in a Planar Phospholipid Bilayer: A Computational Study- Akhunzada M.J. - Luca Sagresti - Catte A. - Bhattacharjee N. - D’Agostino T. - Giuseppe Brancato
Interplay between lipid lateral diffusion, dye concentration and membrane permeability unveiled by a combined spectroscopic and computational study of a model lipid bilayer- Jan Akhunzada M. - D’Autilia F. - Chandramouli B. - Bhattacharjee N. - Catte A. - Di Rienzo R. - Cardarelli F. - Giuseppe Brancato
Thermodynamic study on 8-hydroxyquinoline-2-carboxylic acid as a chelating agent for iron found in the gut of Noctuid larvae- Gama S. - Frontauria M. - Ueberschaar N. - Giuseppe Brancato - Milea D. - Sammartano S. - Plass W.
Understanding the role of dynamics in the iron sulfur cluster molecular machine- di Maio D. - Chandramouli B. - Yan R. - Giuseppe Brancato - Pastore A.
Chapter 9: First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics- Dreyer J. - Giuseppe Brancato - Ippoliti E. - Genna V. - De Vivo M. - Carloni P. - Rothlisberger U.
Computational study of the DPAP molecular rotor in various environments: From force field development to molecular dynamics simulations and spectroscopic calculations- Macchiagodena M. - Del Frate G. - Giuseppe Brancato - Chandramouli B. - Mancini G. - Vincenzo Barone
The role of Tat peptide self-aggregation in membrane pore stabilization: Insights from a computational study- Jan Akhunzada M. - Chandramouli B. - Bhattacharjee N. - Macchi S. - Cardarelli F. - Giuseppe Brancato
Highly selective vapochromic fluorescence of polycarbonate films Doped with an ICT-Based solvatochromic probe- Ahmad M. - Platonova I. - Battisti A. - Minei P. - Giuseppe Brancato - Pucci A.
Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides- Grubišić S. - Chandramouli B. - Vincenzo Barone - Giuseppe Brancato
Vapochromic behavior of polycarbonate films doped with a luminescent molecular rotor- Minei P. - Ahmad M. - Vincenzo Barone - Giuseppe Brancato - Passaglia E. - Bottari G. - Pucci A.
Breaking the hydrophobicity of the MscL pore: Insights into a charge-induced gating mechanism- Chandramouli B. - Di Maio D. - Mancini G. - Vincenzo Barone - Giuseppe Brancato
Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model- Mancini G. - Giuseppe Brancato - Chandramouli B. - Vincenzo Barone
Dual fluorescence through Kasha's rule breaking: An unconventional photomechanism for intracellular probe design- Giuseppe Brancato - Signore G. - Neyroz P. - Polli D. - Cerullo G. - Abbandonato G. - Nucara L. - Vincenzo Barone - Fabio Beltram - Bizzarri R.
Combining the fluctuating charge method, non-periodic boundary conditions and meta-dynamics: Aqua ions as case studies- Mancini G. - Giuseppe Brancato - Vincenzo Barone
Ultrasound-induced transformation of fluorescent organic nanoparticles from a molecular rotor into rhomboidal nanocrystals with enhanced emission- Koenig M. - Torres T. - Vincenzo Barone - Giuseppe Brancato - Guldi D.M. - Bottari G.
Reversible vapochromic response of polymer films doped with a highly emissive molecular rotor- Minei P. - Koenig M. - Battisti A. - Ahmad M. - Vincenzo Barone - Torres T. - Guldi D.M. - Giuseppe Brancato - Bottari G. - Pucci A.
Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods- Koenig M. - Bottari G. - Giuseppe Brancato - Vincenzo Barone - Guldi D. - Torres T.
Extension of the AMBER force field for nitroxide radicals and combined QM/MM/PCM approach to the accurate determination of EPR parameters of DMPO-H in solution- Hermosilla L. - Prampolini G. - Calle P. - García De La Vega J. - Giuseppe Brancato - Vincenzo Barone
An improved AMBER force field for α,α-dialkylated peptides: Intrinsic and solvent-induced conformational preferences of model systems- Grubišić S. - Giuseppe Brancato - Vincenzo Barone
In silico study of molecular-engineered nanodevices: A lockable light-driven motor in dichloromethane solution- Zazza C. - Mancini G. - Giuseppe Brancato - Vincenzo Barone
Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory- Zazza C. - Mancini G. - Giuseppe Brancato - Sanna N. - Vincenzo Barone
Extension of the AMBER force field to cyclic α,α dialkylated peptides- Grubišić S. - Giuseppe Brancato - Pedone A. - Vincenzo Barone
Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study- Rega N. - Giuseppe Brancato - Petrone A. - Caruso P. - Vincenzo Barone
Free energy landscapes of ion coordination in aqueous solution- Giuseppe Brancato - Vincenzo Barone
Microsolvation of uracil anion radical in aqueous solution: A QM/MM study- Giuseppe Brancato - Rega N. - Vincenzo Barone