CIRMMP Researcher
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AFFILIATION: ADDRESS: CONTACTS: RESEARCH PROFILES: |
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Andrea Giachetti is a computational structural biologist working at CERM (Center for Magnetic Resonance, University of Florence). His research focuses on molecular simulations and integrative structural biology, with a strong emphasis on metalloproteins, protein–ligand interactions, and large-scale molecular dynamics workflows. He develops and applies advanced simulation protocols (Amber/Gromacs/OpenMM), custom force-field models (including metal centers and non-standard ligands), and reproducible data/metadata pipelines for FAIR molecular dynamics. His work bridges high-performance computing, software engineering, and structural bioinformatics to enable robust and scalable analysis of biomolecular systems.
RESEARCH FIELDS: Computational Structural Biology, Molecular Dynamics (MD) simulations, Metalloproteins (Zn, Cu, metal clusters), Force-field development (Amber, MCPB, GAFF, custom parameters), Protein–ligand interactions and drug-like compounds, Enhanced sampling and clustering / dimensionality reduction, Integrative modeling (NMR + MD, cryo-EM + MD), Reproducible workflows (Nextflow, containers, HPC), FAIR data and metadata for biomolecular simulations, MD repositories and dashboards
SELECTED PUBLICATIONS: Structural Insight Into a Human H Ferritin@Gold-Monocarbene Adduct: Aurophilicity Revealed in a Biological Context Cosottini L, Giachetti A, Guerri A, Martinez-Castillo A, Geri A, Zineddu S, Abrescia NGA, Messori L, Turano P, Rosato A., 2025, Angew Chem Int Ed Engl. 2025 Jul 21;64(30):e202503778. doi: 10.1002/anie.202503778. Unlocking the Power of Human Ferritin: Enhanced Drug Delivery of Aurothiomalate in A2780 Ovarian Cancer Cells. Cosottini L, Geri A, Ghini V, Mannelli M, Zineddu S, Di Paco G, Giachetti A, Massai L, Severi M, Gamberi T, Rosato A, Turano P, Messori L., Angew Chem Int Ed Engl. 2024 Oct 1;63(40):e202410791. doi: 10.1002/anie.202410791 A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data. Bazayeva M, Giachetti A, Pagliai M, Rosato A., Int J Mol Sci. 2023 Mar 13;24(6):5440. doi: 10.3390/ijms24065440. Molecular Structure of Cu(II)-Bound Amyloid-β Monomer Implicated in Inhibition of Peptide Self-Assembly in Alzheimer's Disease. Abelein A, Ciofi-Baffoni S, Mörman C, Kumar R, Giachetti A, Piccioli M, Biverstål H., JACS Au. 2022 Nov 11;2(11):2571-2584. doi: 10.1021/jacsau.2c00438. Learning to Identify Physiological and Adventitious Metal-Binding Sites in the Three-Dimensional Structures of Proteins by Following the Hints of a Deep Neural Network. Laveglia V, Giachetti A, Sala D, Andreini C, Rosato A., J Chem Inf Model. 2022 Jun 27;62(12):2951-2960. doi: 10.1021/acs.jcim.2c00522. Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem. Honorato RV, Koukos PI, Jiménez-García B, Tsaregorodtsev A, Verlato M, Giachetti A, Rosato A, Bonvin AMJJ., Front Mol Biosci. 2021 Jul 28;8:729513. doi: 10.3389/fmolb.2021.729513 Long-range correlated dynamics in intrinsically disordered proteins. Parigi G, Rezaei-Ghaleh N, Giachetti A, Becker S, Fernandez C, Blackledge M, Griesinger C, Zweckstetter M, Luchinat C., J Am Chem Soc. 2014 Nov 19;136(46):16201-9. doi: 10.1021/ja506820r. |
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