Department of Chemistry
University of Firenze, Italy
Dr. Riccardo Chelli scientific background is based on theoretical and computational aspects of the chemistry. The early research interests were essentially focused on the understanding of the correlation between dynamical and structural properties of condensed systems (Refs.[70, 69, 68, 67]). Such studies were carried out using molecular dynamics simulations (MDS), a computational tool which has been often used also during the next years of my scientific career (Refs. [62, 60, 59, 55, 54, 50, 49, 42, 40, 38]). However, my interest was also addressed to more strictly theoretical aspects of the computational chemistry. In this respect, Dr. Chelli contributed to develop new methods for the calculation of the elastic neutron scattering and of the constant pressure molar specific heat from the atomic trajectories obtained by MDS (Refs. [69, 68]). Since 1999, I was engaged in a research project aimed at the development of empirical potential force fields, with special attention to the development of computational schemes, based on the explicit treatment of the electronic polarization response, for the calculation of electrostatic interactions in classical MDS. This research field led to Refs. [66, 65, 57, 52, 51, 43, 41, 39, 35, 23]. Since 2000, Dr. Chelli approached theoretico-computational investigations on systems of biochemical interest. Such researches have been mainly addressed to the study of the fundamental interactions occurring between basic biochemical compounds (i.e., model molecules for mimicking the interactions between amino acid side-chains, see Refs. [59, 54, 53]) or to the understanding of the mechanisms underlying the protein folding phenomena (Refs. [48, 45, 40, 33, 32, 17]). Several researches have also been carried out on gaseous phases to understand the basic interactions occurring in isolated clusters of molecules (Refs. [58, 47, 46]). In 2001 I obtained an award (for young researchers) from the University of Firenze to study the thermodynamic properties of prion proteins (Refs. [40, 33]). Since 2005, I realized several studies addressed to methodologies based on nonequilibrium statistical mechanics (Refs. [29, 28, 26, 24, 20, 19, 15, 14, 12, 10, 8]), theoretical aspects of the phase-space sampling in computer simulations (Refs. [30, 11, 9, 5]) and spectroscopic behavior of the matter (Refs. [34, 31, 25, 22, 21, 18, 13, 7, 6]). Currently, I am member of the team for the development of ORAC, a program for classical molecular dynamics simulations (http://www.chim.unifi.it/orac).
Development of numerical schemes for the phase-space sampling and to calculate chemicalphysical properties via computer simulations (molecular dynamics and Monte Carlo). 2. Theoretical aspects of nonequilibrium thermodynamics. 3. Development of polarizable force fields for computer simulations. 4. Molecular modeling of systems of biochemical and biophysical interest via molecular dynamics simulations. 1/7 5. Dynamical and structural properties of condensed phase systems via molecular dynamics simulations and quantum mechanical calculations. 6. Dynamical and structural properties of isolated molecules and molecular clusters via molecular mechanics and quantum mechanical calculations. 7. Aspects regarding the correlation between properties at the microscopic level and optical activity of biomolecules and simple liquids, with special attention to the development of models for the interpretation or the prediction of optical spectra. A bit more detail