Machine Learning-Enhanced Quantum Chemistry-Assisted Refinement of the Active Site Structure of Metalloproteins

Author:

Gigli Lucia123,Silva José Malanho1234,Cerofolini Linda123,Macedo Anjos L.45,Geraldes Carlos F. G. C.67ORCID,Suturina Elizaveta A.8ORCID,Calderone Vito123ORCID,Fragai Marco123ORCID,Parigi Giacomo123ORCID,Ravera Enrico1239ORCID,Luchinat Claudio12310

Affiliation:

1. Magnetic Resonance Center (CERM), University of Florence, Sesto Fiorentino 50019, Italy

2. Department of Chemistry “Ugo Schiff”, University of Florence, Sesto Fiorentino 50019, Italy

3. Consorzio Interuniversitario Risonanze Magnetiche Metallo Proteine (CIRMMP), Sesto Fiorentino 50019, Italy

4. UCIBIO, Department of Chemistry, NOVA School of Science and Technology, Universidade NOVA de Lisboa, 2819-516 Caparica, Portugal

5. Associate Laboratory i4HB─Institute for Health and Bioeconomy, NOVA School of Science and Technology, Universidade NOVA de Lisboa, 2819-516 Caparica, Portugal

6. Department of Life Sciences, Faculty of Science and Technology, 3000-393 Coimbra, Portugal

7. Coimbra Chemistry Center─Institute of Molecular Sciences (CCC-IMS), University of Coimbra, 3004-535 Coimbra, Portugal

8. Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, U.K.

9. Florence Data Science, University of Florence, Florence 50134, Italy

10. Giotto Biotech, S.R.L., Sesto Fiorentino 50019, Italy

Funder

Horizon 2020 Framework Programme

Publisher

American Chemical Society (ACS)

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