Simone Orioli

TL;DR: An overview of the progress and remaining limitations in the understanding of the mechanistic foundations of allostery gained from computational and experimental analyses of real protein systems and model systems is provided.

TL;DR: This study provides the most updated, experimentally-driven and physically-coherent model of PrPSc, together with an unprecedented reconstruction of the mechanism underlying the self-catalytic propagation of prions.

TL;DR: This chapter provides an overview of some of the core ideas behind methods that were developed to improve the consistency between experimental information and numerical predictions and distinguishes between situations where experiments are used to refine the understanding and models of specific systems, and situations where tests are used more generally to refine transferable models.

TL;DR: It is demonstrated that the combination of atomistic molecular dynamics simulations of the folding pathways with a quantum chemical evaluation of the excitonic spectra provides the missing key for the folding of canine milk lysozyme protein.

TL;DR: In this article, the authors provide an overview of some of the core ideas behind methods that were developed to improve the consistency between experimental information and numerical predictions, and distinguish between situations where experiments are used to refine our understanding and models of specific systems, and situations where simulations are used more generally to refine transferable models.