Prof. Dr. Paolo Carloni

Director

Kontakt

+49 2461/61-8941

+49 2461/61-4823

E-Mail

Adresse

Forschungszentrum Jülich GmbH
Wilhelm-Johnen-Straße
52428 Jülich

Institut für Neurowissenschaften und Medizin (INM)

Computational Biomedicine (INM-9)

Gebäude 16.15 / Raum R 3010

Contributions to Science

For more than three decades, Paolo Carloni has been developing and applying multiscale molecular simulation methods (from quantum to coarse-grained) to gain insights on structure/function relashionships of biomolecules and their complexes.

He has contributed to the modeling of metal ions in biological systems, to the understanding of the reaction mechanisms of enzymatic superfamilies (such as proteases), to the molecular mechanisms of drug resistance, to the study of RNA/ligand interactions and, more recently, to the elucidation of the function and signaling cascades of neuroreceptors. In recent years, he has been investigating neurobiological processes using high performance computing and machine learning.

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Vita

University Education

1994: University of Florence, Italy: Ph.D. (Chemistry, majoring Computational Biophysics). Supervisors: Michele Parrinello, Lucia Banci, Pierluigi Orioli

1990: University of Florence, Italy: Diploma (Chemistry). Supervisor: Ivano Bertini

Positions and Scientific Appointments

2018 – present: Co-Director of the JARA Center for Simulation and Data Science (JARA CSD), Research Center Jülich and RWTH Aachen University
2016 – present: Co-Director of the JARA-Institute for Molecular Neuroscience and Neuroimaging (INM-11) Research Center Jülich and RWTH Aachen University
2016 – present: Co-Director of Key Science Laboratory on Multiscale Simulations of Complex Systems, University of Hanoi, Vietnam
2013 – present: Director of the Institute for Computational Biomedicine (INM-9), Institute for Neuroscience and Medicine, Research Center Jülich
2012 – present: Director of the Institute for Computational Biomedicine (IAS-5), Institute for Advanced Simulation, Research Center Jülich
2009 – present: Full Professor (W3) for Theoretical and Computational Biophysics, RWTH Aachen University
2004 – 2009: Full Professor in Chemistry, SISSA, Trieste
2000 – 2004: Associate Professor in Chemistry, SISSA, Trieste
1998 – 2000: Assistant Professor in Chemistry, International School for Advanced Studies (SISSA), Trieste, Italy
1995 – 1997: On leave at University of Florence, Researcher at IBM Research Laboratory, Zurich
1994: Assistant Professor in Chemistry, University of Florence
1993 – 1994: Postdoc, Dept. Chemistry, University of Florence
1990 – 1992: Visiting scientist, IBM Zuerich Research Laboratory (Dr. Michele Parrinello), & IBM Kingston (Prof. E. Clementi), New York

Awards and Honors

2021: Zimmer Int’l Scholar Award, University of Cincinnati, Cincinnati, USA
2019: Foreigner Member of the Bologna Academy of Science, Bologna, Italy
2013: Distinguished Professorship, Vietnam National University, Ho Chi Minh City, Vietnam

Publikationen

Selected publications:

Müllender L, et al., Effective data-driven collective variables for free energy calculations from metadynamics of paths. PNAS Nexus. 2024, 3(4):159. DOI: 10.1093/pnasnexus/pgae159
Zuo K, et al., Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design. Phys. Chem. Chem. Phys. 2023, 25:13819-13824. DOI: 10.1039/D3CP01388J
Rizzi A, Carloni P and Parrinello M, Free energies at QM accuracy from force fields via multimap targeted estimation. PNAS. 2023, 120(46): e2304308120. DOI: 10.1073/pnas.2304308120
van Keulen SC, et al., Multiscale molecular simulations to investigate adenylyl cyclase-based signaling in the brain. WIREs Comp. Mol. Sci. 2023, 13:e1623. DOI: 10.1002/wcms.1623
Zuo K, et al., Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET. J. Chem. Inf. Model. 2023, 63(2):643–654. DOI: 10.1021/acs.jcim.2c01280
Meyer M, et al., Structure-function relationships of the disease-linked A218T oxytocin receptor variant. Mol Psychiatry. 2022, 27(2):907-917. DOI: 10.1038/s41380-021-01241-8
Bolnykh V, et al., Expanding the boundaries of ligand–target modeling by exascale calculations. Wiley Interdisciplinary Reviews: Computational Molecular Science 2021, 11(4):1-17. DOI: 10.1002/wcms.1535
Chiariello MG, et al., Molecular basis of CLC antiporter inhibition by fluoride. J. Am. Chem. Soc. 2020, 142(16):7254-7258. DOI: 10.1021/jacs.9b13588
Capelli R, et al., Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study 2020, J. Phys. Chem. Lett. 11, 6373-6381. DOI: 10.1021/acs.jpclett.0c00999

Letzte Änderung: 30.01.2025