F
Fabio Pietrucci
Researcher at University of Paris
Publications - 94
Citations - 4504
Fabio Pietrucci is an academic researcher from University of Paris. The author has contributed to research in topics: Metadynamics & Ab initio. The author has an hindex of 30, co-authored 85 publications receiving 3678 citations. Previous affiliations of Fabio Pietrucci include University of Milan & International School for Advanced Studies.
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PLUMED: a portable plugin for free-energy calculations with molecular dynamics
Massimiliano Bonomi,Davide Branduardi,Giovanni Bussi,Carlo Camilloni,Davide Provasi,Paolo Raiteri,Davide Donadio,Fabrizio Marinelli,Fabio Pietrucci,Ricardo A. Broglia,Ricardo A. Broglia,Michele Parrinello +11 more
TL;DR: A series of routines that can be interfaced with the most popular classical molecular dynamics codes through a simple patching procedure, which leaves the possibility for the user to exploit many different MD engines depending on the system simulated and on the computational resources available.
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A Kinetic Model of Trp-Cage Folding from Multiple Biased Molecular Dynamics Simulations
TL;DR: This work shows that the results of a bias-exchange metadynamics simulation can be used for constructing a detailed thermodynamic and kinetic model of the Trp-cage folding kinetics and thermodynamics in agreement with experimental data.
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A Collective Variable for the Efficient Exploration of Protein Beta-Sheet Structures: Application to SH3 and GB1.
Fabio Pietrucci,Alessandro Laio +1 more
TL;DR: Application to the 56-residue SH3 and GB1 proteins show that, starting from extended states, in ∼100 ns tens of structures containing more than 30% beta-sheet are obtained, including parts of the native fold.
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Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations.
TL;DR: The binding mechanism of a peptide substrate to wild-type HIV-1 protease has been investigated by 1.6 micros biased all-atom molecular dynamics simulations in explicit water and mutations might influence differently the binding kinetics of peptidomimetic ligands and of the natural substrate.
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Ab initio study of the vibrational properties of crystalline TeO 2 : The α , β , and γ phases
TL;DR: In this article, the vibrational properties of three crystalline phases of tellurium dioxide were studied based on density functional perturbation theory and calculated Raman and IR spectra were in good agreement with available experimental data.