Michele Parrinello

According to our database, Michele Parrinello authored at least 18 papers between 2000 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Systematic simulations and analysis of transition states using committor functions.

Enrico Trizio, Peilin Kang, Michele Parrinello

Nat. Comput. Sci., June, 2024

Computing the committor with the committor to study the transition state ensemble.

Peilin Kang, Enrico Trizio, Michele Parrinello

Nat. Comput. Sci., June, 2024

Intramolecular and Water Mediated Tautomerism of Solvated Glycine.

Pengchao Zhang, Axel Tosello Gardini, Xuefei Xu, Michele Parrinello

J. Chem. Inf. Model., 2024

DLGNet: Hyperedge Classification through Directed Line Graphs for Chemical Reactions.

Stefano Fiorini, Giulia M. Bovolenta, Stefano Coniglio, Michele Ciavotta, Pietro Morerio, Michele Parrinello, Alessio Del Bue

CoRR, 2024

From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach.

Timothee Devergne, Vladimir Kostic, Michele Parrinello, Massimiliano Pontil

CoRR, 2024

2023

Transfer learning for atomistic simulations using GNNs and kernel mean embeddings.

John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil

Proceedings of the Advances in Neural Information Processing Systems 36: Annual Conference on Neural Information Processing Systems 2023, 2023

2022

Characterizing metastable states with the help of machine learning.

Pietro Novelli, Luigi Bonati, Massimiliano Pontil, Michele Parrinello

CoRR, 2022

2020

A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug.

Fortuna Ponte, GiovanniMaria Piccini, Emilia Sicilia, Michele Parrinello

J. Comput. Chem., 2020

2019

A microscopic description of acid-base equilibrium.

Emanuele Grifoni, GiovanniMaria Piccini, Michele Parrinello

CoRR, 2019

2011

A chirality-based metrics for free-energy calculations in biomolecular systems.

Adriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi, Michele Parrinello

J. Comput. Chem., 2011

2010

The delta-thermostat: selective normal-modes excitation by colored-noise Langevin dynamics.

Michele Ceriotti, Michele Parrinello

Proceedings of the International Conference on Computational Science, 2010

2009

Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics.

Massimiliano Bonomi, Alessandro Barducci, Michele Parrinello

J. Comput. Chem., 2009

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, Michele Parrinello

Comput. Phys. Commun., 2009

Fernbach award.

Roberto Car, Michele Parrinello

Proceedings of the ACM/IEEE Conference on High Performance Computing, 2009

2008

Stochastic thermostats: comparison of local and global schemes.

Giovanni Bussi, Michele Parrinello

Comput. Phys. Commun., 2008

2005

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach.

Joost VandeVondele, Matthias Krack, Fawzi Mohamed, Michele Parrinello, Thomas Chassaing, Jürg Hutter

Comput. Phys. Commun., 2005

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles.

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

Comput. Phys. Commun., 2005

2000

Simulating complex systems without adjustable parameters.

Michele Parrinello

Comput. Sci. Eng., 2000