Michele Parrinello

Publication Activity (10 Years)

Years Active: 2000-2024
Publications (10 Years): 9

Top Topics

Transfer Learning

Water Consumption

Manifold Alignment

State Transitions

Top Venues

Nat. Comput. Sci.

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Timothee Devergne, Vladimir Kostic, Michele Parrinello, Massimiliano Pontil
From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach. CoRR (2024)
Peilin Kang, Enrico Trizio, Michele Parrinello
Computing the committor with the committor to study the transition state ensemble. Nat. Comput. Sci. 4 (6) (2024)
Pengchao Zhang, Axel Tosello Gardini, Xuefei Xu, Michele Parrinello
Intramolecular and Water Mediated Tautomerism of Solvated Glycine. J. Chem. Inf. Model. 64 (9) (2024)
Enrico Trizio, Peilin Kang, Michele Parrinello
Systematic simulations and analysis of transition states using committor functions. Nat. Comput. Sci. 4 (6) (2024)
John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings. NeurIPS (2023)
John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings. CoRR (2023)
Pietro Novelli, Luigi Bonati, Massimiliano Pontil, Michele Parrinello
Characterizing metastable states with the help of machine learning. CoRR (2022)
Fortuna Ponte, GiovanniMaria Piccini, Emilia Sicilia, Michele Parrinello
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug. J. Comput. Chem. 41 (4) (2020)
Emanuele Grifoni, GiovanniMaria Piccini, Michele Parrinello
A microscopic description of acid-base equilibrium. CoRR (2019)
Adriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi, Michele Parrinello
A chirality-based metrics for free-energy calculations in biomolecular systems. J. Comput. Chem. 32 (12) (2011)
Michele Ceriotti, Michele Parrinello
The delta-thermostat: selective normal-modes excitation by colored-noise Langevin dynamics. ICCS (1) (2010)
Massimiliano Bonomi, Davide Branduardi, Giovanni Bussi, Carlo Camilloni, Davide Provasi, Paolo Raiteri, Davide Donadio, Fabrizio Marinelli, Fabio Pietrucci, Ricardo A. Broglia, Michele Parrinello
PLUMED: A portable plugin for free-energy calculations with molecular dynamics. Comput. Phys. Commun. 180 (10) (2009)
Massimiliano Bonomi, Alessandro Barducci, Michele Parrinello
Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics. J. Comput. Chem. 30 (11) (2009)
Roberto Car, Michele Parrinello
Fernbach award. SC (2009)
Giovanni Bussi, Michele Parrinello
Stochastic thermostats: comparison of local and global schemes. Comput. Phys. Commun. 179 (1-3) (2008)
Matthew J. McGrath, J. Ilja Siepmann, I-Feng W. Kuo, Christopher J. Mundy, Joost VandeVondele, Michiel Sprik, Jürg Hutter, Fawzi Mohamed, Matthias Krack, Michele Parrinello
Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles. Comput. Phys. Commun. 169 (1-3) (2005)
Joost VandeVondele, Matthias Krack, Fawzi Mohamed, Michele Parrinello, Thomas Chassaing, Jürg Hutter
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput. Phys. Commun. 167 (2) (2005)
Michele Parrinello
Simulating complex systems without adjustable parameters. Comput. Sci. Eng. 2 (6) (2000)