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Keywords

Molecular Dynamics

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Switzerland, Italy

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Employment (3)

Università della Svizzera Italiana: Lugano, TI, CH

Prof. in Computational Sciences (Informatica)
Employment
Source: Self-asserted source
Parrinello Michele

Italian Institute of Technology: Genoa, IT

Prof. in Computational Sciences
Employment
Source: Self-asserted source
Parrinello Michele

ETH Zurich: Zurich, CH

Prof. in Computational Sciences (Department of Chemistry and Appl. Biosciences)
Employment
Source: Self-asserted source
Parrinello Michele

Education and qualifications (1)

Università degli Studi di Bologna: Bologna, Emilia-Romagna, IT

1968 | Laurea
Education
Source: Self-asserted source
Parrinello Michele

Professional activities (3)

Franklin Institute: Philadelphia, PA, US

2020-04-30 | Franklin Medal 2020
Distinction
Source: Self-asserted source
Parrinello Michele

Camille and Henry Dreyfus Foundation: New York, New York, US

2017 | Dreyfus Medal
Distinction
Source: Self-asserted source
Parrinello Michele

Marcel Benoist Stiftung: Bern, CH

2011 | Marcel Benoist Prize 2011
Distinction
Source: Self-asserted source
Parrinello Michele

Funding (1)

VARMET

2015-01 to 2020-12 | Grant
European Research Council (Brussels, BE)
GRANT_NUMBER:

670227
Source: Self-asserted source
Parrinello Michele

Works (37)

Slow dynamical modes from static averages

The Journal of Chemical Physics
2025-03-28 | Journal article
DOI: 10.1063/5.0246248
Contributors: Timothée Devergne; Vladimir Kostic; Massimiliano Pontil; Michele Parrinello
Source: check_circle
Crossref

Machine learning-driven molecular dynamics unveils a bulk phase transformation driving ammonia synthesis on barium hydride

Nature Communications
2025-03-12 | Journal article
DOI: 10.1038/s41467-025-57688-8
Contributors: Axel Tosello Gardini; Umberto Raucci; Michele Parrinello
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Crossref

Structure and polymerization of liquid sulfur across the λ-transition

Chemical Science
2024 | Journal article
DOI: 10.1039/D3SC06282A
Contributors: Manyi Yang; Enrico Trizio; Michele Parrinello
Source: check_circle
Crossref

Descriptor-Free Collective Variables from Geometric Graph Neural Networks

Journal of Chemical Theory and Computation
2024-12-24 | Journal article
DOI: 10.1021/acs.jctc.4c01197
Contributors: Jintu Zhang; Luigi Bonati; Enrico Trizio; Odin Zhang; Yu Kang; TingJun Hou; Michele Parrinello
Source: check_circle
Crossref

Correlating enzymatic reactivity for different substrates using transferable data-driven collective variables

Proceedings of the National Academy of Sciences
2024-12-03 | Journal article
DOI: 10.1073/pnas.2416621121
Contributors: Sudip Das; Umberto Raucci; Rui P. P. Neves; Maria J. Ramos; Michele Parrinello
Source: check_circle
Crossref

How Dynamics Changes Ammonia Cracking on Iron Surfaces

ACS Catalysis
2024-10-04 | Journal article
DOI: 10.1021/acscatal.4c01920
Contributors: Simone Perego; Luigi Bonati; Shivam Tripathi; Michele Parrinello
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Crossref

Iron Nitride Formation and Decomposition during Ammonia Decomposition over a Wustite-Based Bulk Iron Catalyst

ACS Catalysis
2024-09-20 | Journal article
DOI: 10.1021/acscatal.4c04415
Contributors: M. Purcel; S. Berendts; L. Bonati; S. Perego; A. Müller; M. Lerch; M. Parrinello; M. Muhler
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Crossref

A Stochastic Landscape Approach for Protein Folding State Classification

Journal of Chemical Theory and Computation
2024-07-09 | Journal article
DOI: 10.1021/acs.jctc.4c00464
Contributors: Michael Faran; Dhiman Ray; Shubhadeep Nag; Umberto Raucci; Michele Parrinello; Gili Bisker
Source: check_circle
Crossref

Correction to A Stochastic Landscape Approach for Protein Folding State Classification

Journal of Chemical Theory and Computation
2024-06-26 | Journal article
DOI: 10.1021/acs.jctc.4c00876
Contributors: Michael Faran; Dhiman Ray; Shubhadeep Nag; Umberto Raucci; Michele Parrinello; Gili Bisker
Source: check_circle
Crossref

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

Nature Computational Science
2024-06-05 | Journal article
DOI: 10.1038/s43588-024-00645-0
Contributors: Peilin Kang; Enrico Trizio; Michele Parrinello
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Crossref

Intramolecular and Water Mediated Tautomerism of Solvated Glycine

Journal of Chemical Information and Modeling
2024-05-13 | Journal article
DOI: 10.1021/acs.jcim.4c00273
Contributors: Pengchao Zhang; Axel Tosello Gardini; Xuefei Xu; Michele Parrinello
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Crossref

Effective data-driven collective variables for free energy calculations from metadynamics of paths

PNAS Nexus
2024-03-28 | Journal article
DOI: 10.1093/pnasnexus/pgae159
Contributors: Lukas Müllender; Andrea Rizzi; Michele Parrinello; Paolo Carloni; Davide Mandelli; Horacio Espinosa
Source: check_circle
Crossref

Data-driven classification of ligand unbinding pathways

Proceedings of the National Academy of Sciences
2024-03-05 | Journal article
DOI: 10.1073/pnas.2313542121
Contributors: Dhiman Ray; Michele Parrinello
Source: check_circle
Crossref

Free energies at QM accuracy from force fields via multimap targeted estimation

Proceedings of the National Academy of Sciences
2023-11-14 | Journal article
DOI: 10.1073/pnas.2304308120
Contributors: Andrea Rizzi; Paolo Carloni; Michele Parrinello
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Crossref

Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process

Nature Catalysis
2023-08-28 | Journal article
DOI: 10.1038/s41929-023-01006-2
Contributors: Manyi Yang; Umberto Raucci; Michele Parrinello
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Crossref

A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar

The Journal of Chemical Physics
2023-07-07 | Journal article
DOI: 10.1063/5.0156343
Contributors: Luigi Bonati; Enrico Trizio; Andrea Rizzi; Michele Parrinello
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Crossref

Deep learning collective variables from transition path ensemble

The Journal of Chemical Physics
2023-05-28 | Journal article
DOI: 10.1063/5.0148872
Contributors: Dhiman Ray; Enrico Trizio; Michele Parrinello
Source: check_circle
Crossref

Water regulates the residence time of Benzamidine in Trypsin

Nature Communications
2022-09-16 | Journal article
DOI: 10.1038/s41467-022-33104-3
Contributors: Narjes Ansari; Valerio Rizzi; Michele Parrinello
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Crossref

Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water

Catalysis Today
2022-03 | Journal article
DOI: 10.1016/j.cattod.2021.03.018
Contributors: Manyi Yang; Luigi Bonati; Daniela Polino; Michele Parrinello
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Crossref

Breviarium de Motu Simulato Ad Atomos Pertinenti

Israel Journal of Chemistry
2022-02 | Journal article
DOI: 10.1002/ijch.202100105
Contributors: Michele Parrinello
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Crossref

Prediction of a Supersolid Phase in High-Pressure Deuterium

Physical Review Letters
2022-01-27 | Journal article
DOI: 10.1103/PhysRevLett.128.045301
Contributors: Chang Woo Myung; Barak Hirshberg; Michele Parrinello
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Crossref

A modified nudged elastic band algorithm with adaptive spring lengths

The Journal of Chemical Physics
2021-08-21 | Journal article
DOI: 10.1063/5.0059593
Contributors: D. Mandelli; M. Parrinello
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Crossref

Liquid-Liquid Critical Point in Phosphorus

Physical Review Letters
2021-08-17 | Journal article
DOI: 10.1103/PhysRevLett.127.080603
Contributors: Manyi Yang; Tarak Karmakar; Michele Parrinello
Source: check_circle
Crossref

Water-triggered, irreversible conformational change of SARS-CoV-2 main protease on passing from the solid state to aqueous solution

2021-05-21 | Other
DOI: 10.1101/2021.05.21.445090
Contributors: Narjes Ansari; Valerio Rizzi; Paolo Carloni; Michele Parrinello
Source: check_circle
Crossref

Confinement effects and acid strength in zeolites

Nature Communications
2021-05-11 | Journal article
DOI: 10.1038/s41467-021-22936-0
Contributors: Emanuele Grifoni; GiovanniMaria Piccini; Johannes A. Lercher; Vassiliki-Alexandra Glezakou; Roger Rousseau; Michele Parrinello
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Crossref

The role of water in host-guest interaction

Nature Communications
2021-01-04 | Journal article
DOI: 10.1038/s41467-020-20310-0
Contributors: Valerio Rizzi; Luigi Bonati; Narjes Ansari; Michele Parrinello
Source: check_circle
Crossref

Unified Approach to Enhanced Sampling

Physical Review X
2020-11-17 | Journal article
DOI: 10.1103/PhysRevX.10.041034
Contributors: Michele Invernizzi; Pablo M. Piaggi; Michele Parrinello
Source: check_circle
Crossref

Confinement Effects and Acid Strength in Zeolites

2020-09-23 | Preprint
DOI: 10.21203/rs.3.rs-79664/v1
Contributors: Emanuele Grifoni; GiovanniMaria Piccini; Johannes Lercher; Vassiliki-Alexandra Glezakou; Roger Rousseau; Michele Parrinello
Source: check_circle
Crossref

Integrating NMR and simulations reveals motions in the UUCG tetraloop

Nucleic Acids Research
2020-06-19 | Journal article
DOI: 10.1093/nar/gkaa399
Contributors: Sandro Bottaro; Parker J Nichols; Beat Vögeli; Michele Parrinello; Kresten Lindorff-Larsen
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Crossref

Ab initio phase diagram and nucleation of gallium

Nature Communications
2020-05-27 | Journal article
DOI: 10.1038/s41467-020-16372-9
Contributors: Haiyang Niu; Luigi Bonati; Pablo M. Piaggi; Michele Parrinello
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Crossref

Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality

The Journal of Chemical Physics
2020-05-07 | Journal article
DOI: 10.1063/5.0008720
Contributors: Barak Hirshberg; Michele Invernizzi; Michele Parrinello
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Crossref

On the accuracy of molecular simulation-based predictions of koffvalues: a Metadynamics study

2020-03-31 | Preprint
DOI: 10.1101/2020.03.30.015396
Contributors: Riccardo Capelli; Wenping Lyu; Viacheslav Bolnykh; Simone Meloni; Jógvan Magnus Haugaard Olsen; Ursula Rothlisberger; Michele Parrinello; Paolo Carloni
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Crossref

Naphthalene crystal shape prediction from molecular dynamics simulations

CrystEngComm
2019 | Journal article
DOI: 10.1039/C9CE00380K
Contributors: Zoran Bjelobrk; Pablo M. Piaggi; Thilo Weber; Tarak Karmakar; Marco Mazzotti; Michele Parrinello
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Crossref

Integrating NMR and Simulations Reveals Motions in the UUCG Tetraloop

2019-07-02 | Other
DOI: 10.1101/690412
Contributors: Sandro Bottaro; Parker J. Nichols; Beat Vögeli; Michele Parrinello; Kresten Lindorff-Larsen
Source: check_circle
Crossref

Calculation of phase diagrams in the multithermal-multibaric ensemble

The Journal of Chemical Physics
2019-06-28 | Journal article
DOI: 10.1063/1.5102104
Contributors: Pablo M. Piaggi; Michele Parrinello
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Crossref

The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study

Angewandte Chemie
2019-03-18 | Journal article
DOI: 10.1002/ange.201900134
Contributors: Valerio Rizzi; Daniela Polino; Emilia Sicilia; Nino Russo; Michele Parrinello
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Crossref

The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study

Angewandte Chemie International Edition
2019-03-18 | Journal article
DOI: 10.1002/anie.201900134
Contributors: Valerio Rizzi; Daniela Polino; Emilia Sicilia; Nino Russo; Michele Parrinello
Source: check_circle
Crossref

Peer review (1 review for 1 publication/grant)

Review activity for Journal of chemical theory and computation : (1)
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