Dipartimento di Ingegneria Elettrica

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Computational methods in chemical biology and bioorganic chemistry

My research aims to explore the links between protein sequence, structure, conformational dynamics and molecular recognition to identify the atomistic determinants of defined biological (mis)functions. These objectives are pursued through a combination of existing and newly developed computational and theoretical techniques. Insights gained from these studies are used to define new principles for rational protein-design, drug-design and binding epitope prediction.


Specifically, the main goals of my research are:
  1. to integrate molecular dynamics, computational physical-chemistry and bioinformatics approaches to study the dynamics and specificity of protein-ligand recognition and binding;
  2. to translate this information into the rational design of new molecules taking the full flexibility of the receptor and the ligand into account;
  3. to develop computational methods to understand the determinants of protein-antibody and protein-protein interactions with the aim to design novel immunoreactive molecules.

Campi di ricerca

Chimica Organica, Chimica Computazionale, Chimica Bioorganica/Biologica


Molecular Dynamics, Computational chemistry, Drug/Molecular Design

Sezioni coinvolte

Chimica organica

Gruppo di lavoro

Giorgio Colombo


  • Prof. David A. Agard, Dept of Biochemistry and Biophysics, UCSF, San Francisco, USA
  • Prof. Xavier Daura, Universitat Autonoma de Barcelona, Barcelona, Spain
  • Prof. Mehdi Mollapour, Department of Medicine, State University of New York
  • Prof. Anna Bernardi, Dipartimento di Chimica, Università di Milano
  • Dr. Nadia Zaffaroni, Istituto Nazionale dei Tumori, Milano