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ORCIDMichele Parrinello
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- affiliation: University of Lugano, Switzerland
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2020 – today
- 2024
[j11]Pengchao Zhang
, Axel Tosello Gardini, Xuefei Xu, Michele Parrinello:
Intramolecular and Water Mediated Tautomerism of Solvated Glycine. J. Chem. Inf. Model. 64(9): 3599-3604 (2024)- [j10]Enrico Trizio, Peilin Kang, Michele Parrinello:
Systematic simulations and analysis of transition states using committor functions. Nat. Comput. Sci. 4(6): 396-397 (2024) - [j9]Peilin Kang, Enrico Trizio, Michele Parrinello:
Computing the committor with the committor to study the transition state ensemble. Nat. Comput. Sci. 4(6): 451-460 (2024) - [i5]Timothee Devergne, Vladimir Kostic, Michele Parrinello, Massimiliano Pontil:
From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach. CoRR abs/2406.09028 (2024) - [i4]Stefano Fiorini, Giulia M. Bovolenta, Stefano Coniglio, Michele Ciavotta, Pietro Morerio, Michele Parrinello, Alessio Del Bue:
DLGNet: Hyperedge Classification through Directed Line Graphs for Chemical Reactions. CoRR abs/2410.06969 (2024) - 2023
- [c3]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 - [i3]John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil:
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings. CoRR abs/2306.01589 (2023) - 2022
- [i2]Pietro Novelli, Luigi Bonati, Massimiliano Pontil, Michele Parrinello:
Characterizing metastable states with the help of machine learning. CoRR abs/2204.07391 (2022) - 2020
- [j8]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): 290-294 (2020)
2010 – 2019
- 2019
- [i1]Emanuele Grifoni, GiovanniMaria Piccini, Michele Parrinello:
A microscopic description of acid-base equilibrium. CoRR abs/1905.02080 (2019) - 2011
- [j7]Adriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi, Michele Parrinello:
A chirality-based metrics for free-energy calculations in biomolecular systems. J. Comput. Chem. 32(12): 2627-2637 (2011) - 2010
- [c2]Michele Ceriotti, Michele Parrinello:
The delta-thermostat: selective normal-modes excitation by colored-noise Langevin dynamics. ICCS 2010: 1607-1614
2000 – 2009
- 2009
- [j6]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): 1961-1972 (2009) - [j5]Massimiliano Bonomi, Alessandro Barducci, Michele Parrinello:
Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics. J. Comput. Chem. 30(11): 1615-1621 (2009) - [c1]Roberto Car, Michele Parrinello:
Fernbach award. SC 2009 - 2008
- [j4]Giovanni Bussi, Michele Parrinello:
Stochastic thermostats: comparison of local and global schemes. Comput. Phys. Commun. 179(1-3): 26-29 (2008) - 2005
- [j3]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): 103-128 (2005) - [j2]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): 289-294 (2005) - 2000
- [j1]Michele Parrinello:
Simulating complex systems without adjustable parameters. Comput. Sci. Eng. 2(6): 22-27 (2000)
Coauthor Index
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