title: Folding and mis-folding of peptides and proteins: insights from molecular simulations.
abstract: In this paper, the main achievements and problems of the application of all-atom molecular simulations, with particular attention for Molecular Dynamics (MD), will be critically reviewed. Starting from unfolding simulations, through biased simulations, which require a knowledge of the native state conformation, to folding studies based on the simple knowledge of the protein (or peptide) sequence, the strengths and weaknesses of theoretical approaches to the study of folding and their matching with experimental observations will be discussed. Finally, we will give a critical outlook on the possible developments of this field in the near future.
authors.affiliation: Istituto di Chimica del Riconoscimento Molecolare, CNR, via Mario Bianco 9, 20131 Milano, Italy.
authors.forename: Giacomo M S
authors.initials: GM
authors.lastname: De Mori
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Meli
authors.forename: Luca
authors.initials: L
authors.lastname: Monticelli
authors.forename: Giorgio
authors.initials: G
authors.lastname: Colombo
mesh_terms: D003198:Computer Simulation; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry*; D017510:Protein Folding; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*
chemical_list: D010455:Peptides; D011506:Proteins