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Genoni Alessandro

CNRS Researcher (Chargé de Recherche - CR2)

Equipe : TMS
 E-mail : Alessandro.Genoni[at]
 Tel : +33 (0)3 83 68 43 77
 Fax : +33 (0)3 83 68 43 71
Address : 
 UMR SRSMC 7565 CNRS - Université de Lorraine
 Boulevard des Aiguillettes, BP 70239
 54506 Vandoeuvre-lès-Nancy Cedex, France
Research Area
Development and application of theoretical methods for the study of large systems.

Current research interests

  • Development of Quantum Chemistry methods for the accurate study of large biological systems (e.g., detemination of "X-Ray constrained ELMOs" and construction of a complete database of ELMOs for all the aminoacids).

  • Deveopment of new strategies for the analysis of Molecular Dynamics simulations (e.g., novel Information Theory based techniques to investigate the aminoacids internal communication in proteins).  

Short CV
  • October 2011 - . CNRS Researcher (Chargé de Recherche - CR2) in the Equipe de Chimie et Biochimie Théoriques (UMR CNRS 7565 - Nancy Univeristé).
  • November 2006 - August 2008. Post-Doc in Kenneth M. Merz Jr. Group ( at the Quantum Theory Project of the University of Florida.
  • July 2003. Laurea Degree (B.A.+M.S.) in Chemistry at the University of Milan.
Selected Publications
  • A. Genoni, M. Sironi, A novel approach to relax extremely localized molecular orbitals : the extremely localized molecular orbital-valence bond method, Theor. Chem. Acc. 112, 254, 2004.
  • A. Genoni, A. Fornili, M. Sironi, Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals, J. Comput. Chem. 26, 827, 2005.
  • A. Genoni, M. Ghitti, S. Pieraccini, M. Sironi, A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation, Chem. Phys. Lett. 415, 256, 2005.
  • A. Genoni, K. M. Merz Jr., M. Sironi, A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction, J. Chem. Phys. 129, 054101, 2008.
  • A. Genoni, G. Morra, K. M. Merz Jr., G. Colombo, Computational Study of the Resistance Shown by the Subtype B/HIV-1 Protease to Currently Known Inhibitors, Biochemistry 49, 4283, 2010.



Dos Santos, L. H. R., Genoni, A., & Macchi, P. (2014). Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density. Acta Crystallographica Section A Foundations and Advances, 70(6), 532–551.
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Genoni, A. (2013). Molecular Orbitals Strictly Localized on Small Molecular Fragments from X-ray Diffraction Data. J. Phys. Chem. Lett., 4(7), 1093–1099.
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Genoni, A. (2013). X-ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique. J. Chem. Theory Comput., 9(7), 3004–3019.
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Genoni, A., Morra, G., & Colombo, G. (2012). Identification of Domains in Protein Structures from the Analysis of Intramolecular Interactions. J. Phys. Chem. B, 116(10), 3331–3343.
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Genoni, A., Pennati, M., Morra, G., Zaffaroni, N., & Colombo, G. (2012). Ligand selection from the analysis of protein conformational substates: new leads targeting the N-terminal domain of Hsp90. RSC Adv., 2(10), 4268–4282.
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