Computer simulations of biomolecular systems
Istituto di Chimica del Riconoscimento Molecolare - CNR
Last modified: February 22, 2008
Computer simulations of proteins, lipids and nucleic acids at equilibrium have become essentially routine. The challenge for the future is to use such approaches to understand recognition and spontaneous self-organization in biomolecular systems (folding, aggregation and assembly of complexes), processes that cannot be directly observed experimentally.
In this presentation, examples illustrating the extent to which simulations can be used to understand these phenomena in biomolecular systems will be presented along with examples of where the methodology may still be developed further.
The study cases will cover the problems of peptide-receptor recognition and the use of the information obtained for the design of new non-peptidic ligands; the study of the folding mechanism of small proteins and finally the study of the initial stages of peptide self-aggregation.