A5053527976- Graphene research and applications
- Protein Structure and Dynamics
- Chemical Synthesis and Analysis
- Computational Drug Discovery Methods
- Molecular Junctions and Nanostructures
- Supramolecular Self-Assembly in Materials
- Receptor Mechanisms and Signaling
- Enzyme Structure and Function
- RNA and protein synthesis mechanisms
- Supercapacitor Materials and Fabrication
- HIV/AIDS drug development and treatment
- Molecular spectroscopy and chirality
- Click Chemistry and Applications
- Crystal Structures and Properties
- Lipid Membrane Structure and Behavior
- Protein Kinase Regulation and GTPase Signaling
- Photoreceptor and optogenetics research
- Molecular Sensors and Ion Detection
- Chemical Synthesis and Reactions
- Neural dynamics and brain function
- Force Microscopy Techniques and Applications
- Nanopore and Nanochannel Transport Studies
- Advanced biosensing and bioanalysis techniques
- Asymmetric Hydrogenation and Catalysis
- Mineralogy and Gemology Studies
National Enterprise for NanoScience and NanoTechnology
2018-2025
Istituto Nanoscienze
2014-2024
Scuola Normale Superiore
2018-2023
Consorzio Roma Ricerche
2023
University of Pisa
2021
University of Modena and Reggio Emilia
2016-2020
University of Siena
2007-2013
Florida Atlantic University
2012
University of Zurich
2010
IBM Research - Zurich
2010
The enzyme norcoclaurine synthase (NCS) catalyzes the stereospecific Pictet-Spengler cyclization between dopamine and 4-hydroxyphenylacetaldehyde, key step in benzylisoquinoline alkaloid biosynthetic pathway. crystallographic structure of from Thalictrum flavum its complex with substrate nonreactive analogue 4-hydroxybenzaldehyde has been solved at 2.1A resolution. NCS shares no common features functionally correlated "Pictet-Spenglerases" that catalyze first indole alkaloids pathways...
Membrane proteins play vital roles in inside-out and outside-in signal transduction by responding to inputs that include mechanical stimuli. Mechanical gating may be mediated the membrane or protein(s) but evidence for latter is scarce. Here we use force spectroscopy, protein engineering bacterial growth assays investigate effects of on complexes formed between TonB TonB-dependent transporters (TBDT) from Gram-negative bacteria. We confirm feasibility protein-only demonstrating interaction...
State-of-the-art classical atomistic molecular dynamics simulations reveal that the interaction of amyloid β (16–22) peptide with a gold surface is suppressing fiber-like conformations, thanks to preferential phenylalanine residues.
The impact of nanotechnologies in biomedicine and biotechnology is becoming more evident. It imposes practical challenges, for instance, raising specific issues on the biocompatibility nanostructures. Nanoparticles are characterized by a high surface-to-volume ratio, which makes them reactive to foreign species. Thus, when proteins or peptides approach an inorganic nanoparticle, as well flat surface, they likely interact with substrate some extent. This interaction crucial applications drug...
Abstract Thermoelectric polyelectrolytes are emerging as ideal material platform for self‐powered bio‐compatible electronic devices and sensors. However, despite the nanoscale nature of ionic thermodiffusion processes underlying thermoelectric efficiency boost in polyelectrolytes, to date no evidence direct probing diffusion on its relevant length time scale has been reported. This gap is bridged by developing heat‐driven hybrid nanotransistors based InAs nanowires embedded thermally biased...
Channelrhodopsin-2 is a photoactive membrane protein serving as an ion channel, gathering significant interest for its applications in optogenetics. Despite extensive investigation, several aspects of photocycle remain elusive and continue to be subjects ongoing debate. Of particular are the localization P480 intermediate within timing deprotonation glutamic acid E90, critical residue ChR2 functioning. In this study, we explore possibility early-P480 state, formed directly upon...
A series of novel S-DABO analogues, characterized by different substitution patterns at positions 2, 5, and 6 the heterocyclic ring, were synthesized in a straightforward fashion means parallel synthesis evaluated as inhibitors human immunodeficiency virus type-1 (HIV-1). Most compounds proved to be highly active on wild-type enzyme both enzymatic cellular assays, with one them emerging most reverse transcriptase inhibitor reported so far (EC50wt = 25 pM). The general loss potency displayed...
The intramolecular version of the Huisgen cycloaddition is a potentially useful reaction for stereocontrolled preparation 1,5-disubstituted and 1,4,5-trisubstiututed triazoles. When α-azido propargyl esters derived from α-amino acids are submitted to [3 + 2] cycloaddition, expected 4H-[1,2,3]triazolo[5,1-c][1,4]oxazin-6-ones not formed; rather, an oligomeric cyclic polyester obtained via prevailing intermolecular cycloaddition. We have discovered that amides undergo metal-free in MeCN/H2O...
The role played by stereochemistry in the C2-substituent (left part) on S-DABO scaffold for anti-HIV-1 activity has been investigated first time. A series of analogues, where double bond is replaced an enantiopure isosteric cyclopropyl moiety, synthesized, leading to identification a potent lead compound endowed with picomolar against RT (wt) and nanomolar selected drug-resistant mutants. Molecular modeling calculation, enzymatic studies, surface plasmon resonance experiments allowed us...
The adsorption of the alanine dipeptide onto a gold surface in aqueous conditions was explored by using molecular dynamics simulations. In particular, Metadynamics, we reconstructed three-dimensional free energy landscape to investigate effect metal on such landscape. results show that process is able strongly modify internal molecule, even changing its qualitative appearance. new global minimum corresponds elongated conformations biomolecule, arranged preferred orientations with respect...
Three heterocyclic systems were selected as potential bioisosteres of the amide linker for a series 1,6-disubstituted-4-quinolone-3-carboxamides, which are potent and selective CB2 ligands that exhibit poor water solubility, with aim improving their physicochemical profile also clarifying properties importance bond mimicry. Among newly synthesized compounds, 1,2,3-triazole derivative (1-(adamantan-1-yl)-4-[6-(furan-2-yl)-1,4-dihydro-4-oxo-1-pentylquinolin-3-yl]-1H-1,2,3-triazole) emerged...
Defects in the lattice are of primal importance to tune graphene chemical, thermal and electronic properties. Electron-beam irradiation is an easy method induce defects following pre-designed patterns, but no systematic study time evolution resulting available. In this paper, change over defected sites created with low-energy ($\leq 20$ keV) electron studied both experimentally via micro-Raman spectroscopy for a period $6\times 10^3$ hours through molecular dynamics simulations. During first...
The adsorption of pyridine onto silver colloids has been investigated by Raman spectroscopy experiments and ab initio DFT MP2 calculations. solvation dynamics the in water studied a molecular simulation. results are compared with latest available experimental theoretical data. It is found that essentially hydrogen bonded to one solvent molecule. Calculations based on pyridine-water pyridine-Ag(+) complexes allow reproduction experimentally observed features explain process ligand hydrosols.
Cyclic nucleotide-binding (CNB) domains allosterically regulate the activity of proteins with diverse functions, but mechanisms that enable cyclic signal to distant are not well understood. Here we use optical tweezers and molecular dynamics dissect changes in folding energy landscape associated cAMP-binding signals transduced between two CNB protein kinase A (PKA). We find response upon cAMP binding is domain specific, resulting unique mutually coordinated tasks: one initiates...
Organic functionalization of graphene is successfully performed via 1,3-dipolar cycloaddition azomethine ylide in the liquid phase. The comparison between 1-methyl-2-pyrrolidinone and N,N-dimethylformamide as dispersant solvents, sonication homogenization dispersion techniques, proves most effective choice. nanosheets reduced oxide confirmed using different techniques. Among them, energy-dispersive X-ray spectroscopy allows to map pyrrolidine ring on surface functionalized graphene, while...
Spatially selective functionalization of monolayer graphene is achieved by combining electron beam irradiation patterning with 1,3-dipolar cycloaddition azomethine ylide and shown to be reversible via focused laser irradiation-induced desorption.
Chemisorption of hydrogen on graphene has been extensively investigated in last decades, but the reported values over several eV, depending different factors, such as local structural environment, substrates or previously bound hydrogen. In this work, we combine Temperature-Programmed Desorption experiments with simulations using empirical reactive force fields and Density Functional Theory calculations. We observe that desorption occurs through processes activation energies, which are able...
A mild chlorination reaction of alcohols was developed using the classical thionyl chloride reagent but with added catalytic titanium(IV) chloride. These reactions proceeded rapidly to afford products in excellent yields and preference for retention configuration. Stereoselectivities were high a variety chiral cyclic secondary substrates including sterically hindered systems. Chlorosulfites first generated situ converted alkyl chlorides by action titanium tetrachloride which is thought...