Prof. Giulia Rossetti
Jun. Prof. Dr. Dr. Rossetti has internationally renowned expertise in the modeling of key events of diseases at molecular level as well as drug-target interactions using advanced computational methods. She has a strong interdisciplinary background in various computational biophysics methods ranging from physics-based approaches such as HPC molecular dynamics simulations and free-energy determination methods to structural bioinformatics and cheminformatics. She is particularly devoted to the integration of these different types of techniques in drug design-oriented projects.
She successfully applied this integrative approach to different neuropathologies, already in the early stages of her career as part of her two doctoral theses in Biology at RWTH Aachen University (Aachen, Germany) and Structural and Functional Genomics at SISSA (International School for Advanced Studies/Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy). Specifically, pathomechanisms in Huntington’s and Prion diseases were elucidated and further exploited for drug design. The impact of this research has been recognized with the Borchers-Plakette in 2011 and the Friedrich-Wilhelm-Preis in 2012 at RWTH Aachen University. During her postdoctoral research at the Institute for Biomedical Research in Barcelona, Spain, she used computational approaches to elucidate for the first time how peculiar DNA modifications could be responsible for cancer vulnerability.
With her appointment as professor for Computational Molecular Medicine at the Medical Faculty of RWTH Aachen in 2014, she began to set up an independent researcher group focusing on cross-border and multidisciplinary drug design-oriented research across chemistry, computational biophysics, molecular medicine and artificial intelligence to foster the application of computational methods and CADD (Computer Aided Drug Design) in the medical field. She is currently a PI and steering committee member of the Helmholtz School for Data Science in Life, Earth and Energy (HDS-LEE), that provides an interdisciplinary environment for educating the next generation of data scientists in close contact to domain-specific knowledge and research (https://www.hds-lee.de). Also she is the leader of the molecular task in the Human Brain Project (HBP), a large ten-year scientific research project, based on exascale supercomputers, that aims to build a collaborative ICT-based scientific research infrastructure to allow researchers across Europe to advance knowledge in the fields of neuroscience, computing, and brain-related medicine (https://www.humanbrainproject.eu/en/).
A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics
Gossen J, Albani S, Hanke A, Joseph BP, Bergh C, Kuzikov M, Costanzi E, Manelfi C, Storici P, Gribbon P, Beccari AR, Talarico C, Spyrakis F, Lindahl E, Zaliani A, Carloni P, Wade RC, Musiani F, Kokh DB, Rossetti G
ACS Pharmacol Transl Sci 2021, 4, 1079–1095.
Expanding the boundaries of ligand–target modeling by exascale calculations
Bolnykh V, Rossetti G, Rothlisberger U, Carloni P
WIREs Comput Mol Sci 2021, 11, e1535.
Vibrational Energy in Proteins Correlates with Topology
Maggi L, Carloni P, Rossetti G
J Phys Chem Lett. 2018, 9(22):6393-6398
Investigating targets for neuropharmacological intervention by molecular dynamics simulations
Rossetti G, Kless A, Lai L, Outeiro TF, Carloni P
Biochem Soc Trans. 2019, 47(3):909-918
Effect of in vivo post-translational modifications of the HMGB1 protein upon binding to platinated DNA: a molecular simulation study
Lv WL, Arnesano F, Carloni P, Natile G, Rossetti G. E
Nucleic Acids Res. 2018, 46(22):11687-11697
Reducing mutant Huntingtin protein expression in living cells by a newly identified RNA CAG binder
Matthes F, Massari S, Bochicchio A, Schorpp K, Schilling J, Weber S, Offermann N, Desantis J, Wanker E, Carloni P, Hadian K, Tabarrini O, Rossetti G, Krauss S
ACS Chem Neurosci. 2018, 9(6):1399-1408
A covalent PIN1 inhibitor selectively targets cancer cells by a dual mechanism of action
Campaner E, Rustighi A, Zannini A, Cristiani A, Piazza S, Ciani Y, Kalid O, Golan G, Baloglu E, Shacham S, Valsasina B, Cucchi U, Pippione AC, Lolli ML, Giabbai B, Storici P, Carloni P, Rossetti G, Benvenuti F, Bello E, D'Incalci M, Cappuzzello E, Rosato A, Del Sal G
Nat Commun. 2017, 8:15772
Unifying view of mechanical and functional hotspots across class A GPCRs
Ponzoni L, Rossetti G, Maggi L, Giorgetti A, Carloni P, Micheletti C
PLoS computational biology, 13(2), e1005381
Environmental and genetic factors support the dissociation between α-synuclein aggregation and toxicity
Villar-Piqué A, Lopes da Fonseca T, Sant'Anna R, Szegö ÉM, Fonseca-Ornelas L, Pinho R, Carija A, Gerhardt E, Masaracchia C, Abad Gonzalez E, Rossetti G, Carloni P, Fernández CO, Foguel D, Milosevic I, Zweckstetter M, Ventura S, Outeiro TF
Proc Natl Acad Sci U S A. 2016, 113(42):E6506-E6515
Copper binding to the N-terminally acetylated, naturally occurring form of alpha-synuclein induces local helical folding
Miotto MC, Valiente-Gabioud AA, Rossetti G, Zweckstetter M, Carloni P, Selenko P, Griesinger C, Binolfi A, Fernández CO
J Am Chem Soc. 2015, 137(20):6444-6447