Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

All soluble proteins populate conformational ensembles that together constitute the native
state. Their fluctuations in water are intrinsic thermodynamic phenomena, and the …

Protein–protein association is fundamental to many life processes. However, a microscopic
model describing the structures and kinetics during association and dissociation is lacking …

Research in molecular sciences witnessed the rise and fall of Artificial Intelligence
(AI)/Machine Learning (ML) methods, especially artificial neural networks, few decades ago …

Protein aggregation into highly structured amyloid fibrils is associated with various diseases
including Alzheimer's disease, Parkinson's disease, and type II diabetes. Amyloids can also …

Molecular Dynamics (MD) plays a fundamental role in characterizing protein disordered
states that are emerging as crucial actors in many biological processes. Here we assess the …

Biomolecular simulations are routinely used in biochemistry and molecular biology
research; however, they often fail to match expectations of their impact on pharmaceutical …

Many intrinsically disordered peptides have been shown to undergo liquid–liquid phase
separation and form complex coacervates, which play various regulatory roles in the cell …

Protein–protein complex assembly is one of the major drivers of biological response.
Understanding the mechanisms of protein oligomerization/dimerization would allow one to …

This article describes a revised version 56A6CARBO_R of the GROMOS 56A6CARBO force
field for hexopyranose‐based carbohydrates. The simulated properties of unfunctionalized …