4 papers
EXCOGITO, an extensible coarse-graining toolbox for the investigation of biomolecules by means of low-resolution representation
Marco Giulini, Raffaele Fiorentini, Luca Tubiana +2
Bottom-up coarse-grained (CG) models proved to be essential to complement and sometimes even replace all-atom representations of soft matter systems and biological macromolecules.…
Determining the optimal structural resolution of proteins through an information-theoretic analysis of their conformational ensemble
Margherita Mele, Raffaele Fiorentini, Thomas Tarenzi +2
The choice of structural resolution is a fundamental aspect of protein modelling, determining the balance between descriptive power and interpretability. Although atomistic simulat…
Fast, accurate, and system-specific variable-resolution modelling of proteins
Raffaele Fiorentini, Thomas Tarenzi, Raffaello Potestio
In recent years, a few multiple-resolution modelling strategies have been proposed, in which functionally relevant parts of a biomolecule are described with atomistic resolution, w…
Ligand-protein interactions in lysozyme investigated through a dual-resolution model
Raffaele Fiorentini, Kurt Kremer, Raffaello Potestio
A fully atomistic modelling of biological macromolecules at relevant length- and time-scales is often cumbersome or not even desirable, both in terms of computational effort requir…