Simone Melchionna

TL;DR: In this article, the equations of motion for an exact isothermal-isobaric molecular dynamics simulation were written down and extended to multiple thermostating rates, to a shape-varying cell and to molecular systems, coherently with the previous extended system method.

TL;DR: Simulations Complement Experimental Studies Jessica Nasica-Labouze, Phuong H. Nguyen, Fabio Sterpone,† Olivia Berthoumieu,‡ Nicolae-Viorel Buchete, Sebastien Cote, Alfonso De Simone, Andrew J. Doig, and Philippe Derreumaux are authors of this paper.

TL;DR: In this paper, the authors review what computer, in vitro, in vivo, and pharmacological experiments tell us about the accumulation and deposition of the oligomers of the (Aβ, tau), α-synuclein, IAPP, and superoxide dismutase 1 proteins, which have been the mainstream concept underlying Alzheimer's disease, Parkinson's disease (PD), type II diabetes (T2D), and amyotrophic lateral sclerosis (ALS) research.

TL;DR: HemoVis is developed, an interactive visualization application for heart disease diagnosis that uses a novel 2D tree diagram representation of coronary artery trees and shows statistically significant results demonstrating that 2D visualizations are more accurate and efficient than 3D representations, and that a perceptually appropriate color map leads to fewer diagnostic mistakes than a rainbow color map.

TL;DR: The current state of the OPEP coarse-grained protein model and the most exciting applications using advanced conformational sampling methods are reviewed and a perspective on the ongoing developments is presented.