Sfoglia per Autore
Intrinsic Flexibility beyond the Highly Ordered DNA Tetrahedron: An Integrative Spectroscopic and Molecular Dynamics Approach
2023 Zerbetto, Mirco; Saint-Pierre, Christine; Piserchia, Andrea; Torrengo, Simona; Gambarelli, Serge; Abergel, Daniel; Polimeno, Antonino; Gasparutto, Didier; Sicoli, Giuseppe
Analysis of Velocity Autocorrelation Functions from Molecular Dynamics Simulations of a Small Peptide by the Generalized Langevin Equation with a Power-Law Kernel
2023 Abergel, Daniel; Polimeno, Antonino; Zerbetto, Mirco
A multiscale approach to coupled nuclear and electronic dynamics. I. Quantum-stochastic Liouville equation in natural internal coordinates
2023 Campeggio, Jonathan; Cortivo, Riccardo; Zerbetto, Mirco
A multiscale approach to coupled nuclear and electronic dynamics. II. Exact and approximated evaluation of nonradiative transition rates
2023 Cortivo, Riccardo; Campeggio, Jonathan; Zerbetto, Mirco
The roto-conformational diffusion tensor as a tool to interpret molecular flexibility
2023 Rampino, Sergio; Zerbetto, Mirco; Polimeno, Antonino
Ethanol electro-oxidation reaction on the Pd(111) surface in alkaline media: insights from quantum and molecular mechanics
2022 Campeggio, J.; Volkov, V.; Innocenti, M.; Giurlani, W.; Fontanesi, C.; Zerbetto, M.; Pagliai, M.; Lavacchi, A.; Chelli, R.
Parameter free evaluation of SN2 reaction rates for halide substitution in halomethane
2022 Bortoli, Marco; Campeggio, Jonathan; Orian, Laura; Zerbetto, Mirco; Polimeno, Antonino
Microsecond MD Simulations of the Plexin-B1 RBD: N-H Probability Density as Descriptor of Structural Dynamics, Dimerization-Related Conformational Entropy, and Transient Dimer Asymmetry
2022 Pshetitsky, Y.; Mendelman, N.; Li, Z.; Zerbetto, M.; Buck, M.; Meirovitch, E.
Microsecond MD Simulations of the Plexin-B1 RBD: 2. N-H Probability Densities and Conformational Entropy in Ligand-Free, Rac1-Bound, and Dimer RBD
2022 Mendelman, N.; Pshetitsky, Y.; Li, Z.; Zerbetto, M.; Buck, M.; Meirovitch, E.
Oxygen Reduction Reaction at Single-Site Catalysts: A Combined Electrochemical Scanning Tunnelling Microscopy and DFT Investigation on Iron Octaethylporphyrin Chloride on HOPG**
2021 Facchin, A.; Zerbetto, M.; Gennaro, A.; Vittadini, A.; Forrer, D.; Durante, C.
Stochastic modelling of13c nmr spin relaxation experiments in oligosaccharides
2021 Rampino, S.; Zerbetto, M.; Polimeno, A.
Insights on the supramolecular polymorphism of poly(γ-benzyl-L-glutamate) rod-like peptides from atomistic molecular dynamics simulations
2021 Dattola, G.; Zerbetto, M.
Conformational Entropy from Mobile Bond Vectors in Proteins: A Viewpoint that Unifies NMR Relaxation Theory and Molecular Dynamics Simulation Approaches
2020 Mendelman, N.; Zerbetto, M.; Buck, M.; Meirovitch, E.
Glycosidic linkage flexibility: The ψ torsion angle has a bimodal distribution in α-L-Rhap-(1→2)-α-L-Rhap-OMe as deduced from 13C NMR spin relaxation
2020 Zerbetto, Mirco; Polimeno, Antonino; Widmalm, Göran
Multiscale modeling of reaction rates: application to archetypal SN2 nucleophilic substitutions
2020 Campeggio, Jonathan; Bortoli, Marco; Orian, Laura; Zerbetto, Mirco; Polimeno, Antonino
Effect of Different Conformational Distributions on the Ultrafast Coherence Dynamics in Porphyrin-Based Polymers
2019 Volpato, Andrea; Zerbetto, Mirco; Bolzonello, Luca; Meneghin, Elena; Fresch, Barbara; Benelli, Tiziana; Giorgini, Loris; Collini, Elisabetta
Local Ordering at the N-H Sites of the Rho GTPase Binding Domain of Plexin-B1: Impact of Dimerization
2019 Mendelman, N.; Zerbetto, M.; Buck, M.; Meirovitch, E.
Stochastic modeling of macromolecules in solution. II. Spectral densities
2019 Polimeno, A.; Zerbetto, M.; Abergel, D.
Mesoporous Carbon Modified with Different Density of Thiophenic-Like Functional Groups and Their Effect on Platinum Nanoparticles Activity for Oxygen Reduction
2019 Brandiele, Riccardo; Zerbetto, Mirco; Dalconi, Maria Chiara; Rizzi, Gian Andrea; Isse, Abdirisak Ahmed; Durante, Christian; Gennaro, Armando
DiTe2: Calculating the diffusion tensor for flexible molecules
2019 Campeggio, Jonathan; Polimeno, Antonino; Zerbetto, Mirco
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