Gianfranco Bocchinfuso claims a solid expertise in computational chemistry of complex systems. In particular, his main research area is the investigation of functional and structural properties of biomolecules, by means molecular dynamics simulations. In his works, the computational data are often compared or integrated with spectroscopic experiments. His work is focused on:
– antimicrobial peptides, in homogeneous and heterogeneous solutions, to clarify their mechanism of action and also other peculiar features that make these molecules promising materials;
– protein involved in different pathologies, to evaluate the effects of single point amino acid substitutions on the protein structure and activity as also on the interactions with other biomolecules (e.g. DNA sequences, other proteins or regulatory peptides);
– modified carbohydrates to be used in the formulation of tablets for drug release; his activity in this field is the evaluation of the structural perturbation induced by the introduction of functional chemical groups;
In the past, he applied computational techniques to different research areas. Among others, he worked on: i) the modelling of the structural features of the nucleosome (a complex between DNA and many proteins); ii) the design of chemoreceptors for pesticides and food toxins; iii) the physicochemical characterization of materials used in artworks; iv) the investigation by means of quantum mechanics techniques of molecules useful for the OLED production.
For a complete list of publications, please see: Google Scholar ID