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andrea spitaleri

  • PostDoc
  • Italian Institute of Technology
  • 15h-indexImpact measure calculated using publication and citation counts. Updated daily.
  • 773CitationsNumber of citations received by andrea's publications. Updated daily.

Research interests

computational chemistry

About

I got my first degree in Chemistry in 1999 at the University of Pisa. After my degree, I spent one year working in the laboratory of Prof. G. Catelani at University of Pisa Department of Pharmacy (2000). After this short fellowship, I decided to go to Lausanne to work in the laboratory of Prof. M. Schlosser at EPFL (2001). After one year I flew to UK, where I got my PhD in chemistry in 2006 at the University of Sheffield (UK), under the supervision of Prof. C.A. Hunter. During my PhD I have been involved in the different scientific experiences. I have worked at AstraZeneca Macclesfield (UK) with Dr. J. McCabe in the crystal packing determination project (2002). I have worked at AstraZeneca Alderley Park (UK) with Dr. M.J. Packer (2004) in studying protein-ligand interactions by docking approaches. These experiences give me the chance to learn team working and sharpened my organizational skills, the importance of the economic impact of the research, the full life cycle of drug development, the ability to work with speed and accuracy. Main outcome was a new docking scoring function based on chemical shift perturbations. After my PhD in UK I returned to Italy in Milan at the Hospital San Raffaele to be in direct contact with clinical research. I was focused on protein-protein protein-ligand interactions. In 2011 I become principal investigator of “Modulation of integrin-binding selectivity: a computational approach” AIRC project. In September 2013 I moved to IIT in the Drug and Discovery Department to study new enhance methodology in drug design. My main interests in the life science field are: 1. conformational search and analysis 2. protein-ligand and protein-protein interactions 3. rare events 4. semi-empirical scoring function based on NMR data I normally exploit computational approaches such as Docking (HADDOCK, Gold, Autodock, Glide), Molecular Dynamics (Gromacs), Free energy calculations and enhanced molecular dynamics (Metadynamics).

Co-authors (84)

  • Dimitrios Spiliotopoulos
  • michela ghitti
  • Silvia Mari
  • Piero Ricchiuto

Publications (5)

  • Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding Approach

    • Spitaleri A
    • Decherchi S
    • Cavalli A
    • et al.
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  • Molecular Dynamics Reveal that isoDGR-Containing Cyclopeptides Are True αvβ3 Antagonists Unable To Promote Integrin Allostery and Activation

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  • 2D TR-NOESY Experiments Interrogate and Rank Ligand-Receptor Interactions in Living Human Cancer Cells

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  • Fluoro- or Trifluoromethyl-Substituted Benzyl and Phenethyl Alcohols: Substrates for Metal-Mediated Site-Selective Functionalization

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  • Fluorophenols and (Trifluoromethyl)phenols as Substrates of Site-Selective Metalation Reactions: To Protect or not To Protect

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Professional experience

Istituto Italiano di Tecnologia

Education

Department of Chemistry

University of Sheffield

September 2001 - February 2005(3 years)

Dipartimento di Chimica

Università di Pisa Facoltà di Scienze Matematiche Fisiche e Naturali

October 1993 - October 1999(6 years)