Mattia Bernetti
Mattia Bernetti
IIT & Unibo
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Promoting transparency and reproducibility in enhanced molecular simulations
M Bonomi
Nature methods 16 (8), 670-673, 2019
Protein–ligand (un) binding kinetics as a new paradigm for drug discovery at the crossroad between experiments and modelling
M Bernetti, A Cavalli, L Mollica
MedChemComm 8 (3), 534-550, 2017
Kinetics of drug binding and residence time
M Bernetti, M Masetti, W Rocchia, A Cavalli
Annual review of physical chemistry 70, 143-171, 2019
Predicting residence time and drug unbinding pathway through scaled molecular dynamics
DA Schuetz, M Bernetti, M Bertazzo, D Musil, HM Eggenweiler, ...
Journal of chemical information and modeling 59 (1), 535-549, 2018
An integrated Markov state model and path metadynamics approach to characterize drug binding processes
M Bernetti, M Masetti, M Recanatini, RE Amaro, A Cavalli
Journal of chemical theory and computation 15 (10), 5689-5702, 2019
Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations
M Bernetti, M Masetti, F Pietrucci, M Blackledge, MR Jensen, ...
The Journal of Physical Chemistry B 121 (41), 9572-9582, 2017
Binding residence time through scaled molecular dynamics: A prospective application to hdaao inhibitors
M Bernetti, E Rosini, L Mollica, M Masetti, L Pollegioni, M Recanatini, ...
Journal of chemical information and modeling 58 (11), 2255-2265, 2018
Toward empirical force fields that match experimental observables
T Fröhlking, M Bernetti, N Calonaci, G Bussi
The Journal of chemical physics 152 (23), 230902, 2020
Data-driven molecular dynamics: A multifaceted challenge
M Bernetti, M Bertazzo, M Masetti
Pharmaceuticals 13 (9), 253, 2020
Pressure control using stochastic cell rescaling
M Bernetti, G Bussi
The Journal of Chemical Physics 153 (11), 114107, 2020
Development of a multisite model for Ni (II) ion in solution from thermodynamic and kinetic data
M Masetti, F Musiani, M Bernetti, F Falchi, A Cavalli, S Ciurli, M Recanatini
Journal of computational chemistry 38 (21), 1834-1843, 2017
Fully Flexible Docking Via Reaction-Coordinate-Independent Molecular Dynamics Simulations
M Bertazzo, M Bernetti, M Recanatini, M Masetti, A Cavalli
Journal of chemical information and modeling 58 (2), 490-500, 2018
Reweighting of molecular simulations with explicit-solvent SAXS restraints elucidates ion-dependent RNA ensembles
M Bernetti, KB Hall, G Bussi
arXiv preprint arXiv:2103.04964, 2021
Comparing state-of-the-art approaches to back-calculate SAXS spectra from atomistic molecular dynamics simulations
M Bernetti, G Bussi
The European Physical Journal B 94 (9), 1-8, 2021
Enhanced Molecular Dynamics Simulations of Intrinsically Disordered Proteins
M Masetti, M Bernetti, A Cavalli
Intrinsically Disordered Proteins, 391-411, 2020
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