Marco Cecchini

TL;DR: In this article, the adsorption of neutral (poly-aromatic, antiaromatic) and more generally π-conjugated systems on graphene is studied as a prototypical case of π−π stacking.

TL;DR: Wordom as discussed by the authors is a versatile program for manipulation of molecular dynamics trajectories and efficient analysis of simulations, which includes a procedure to evaluate significance of sampling for principal component analysis as well as modules for clustering multiple conformations and evaluation of order parameters for folding and aggregation.

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: The replica exchange molecular dynamics (REMD) approach is applied to four oligomeric peptide systems in this paper, and two order parameters, borrowed from anisotropic fluid analysis, are used to monitor the aggregation process.

TL;DR: This framework endeavor to correlate state-of-the-art chemical design, programming and/or engineering of reversible (thermal and chemical equilibrium) self-assembly with knowledge of the underlying partition function landscape in a step towards quantitative predictions and ab initio molecular design.