The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

One of the main research topics related to Alzheimer's disease is the aggregation of the
amyloid-β peptide, which was shown to follow different pathways for the two major alloforms …

Abstract Intrinsically Disordered Proteins (IDPs) are fundamental actors of biological
processes. Their inherent plasticity facilitates very specialized tasks in cell regulation and …

The associative memory, water-mediated, structure and energy model (AWSEM) has been
successfully used to study protein folding, binding, and aggregation problems. In this work …

A coarse-grained (CG) model for peptides and proteins was developed as an extension of
the Surface Property fItting Coarse grAined (SPICA) force field (FF). The model was …

Intrinsically disordered proteins (IDPs) lack a rigid three-dimensional structure and populate
a polymorphic ensemble of conformations. Because of the lack of a reference conformation …

Protein–protein assemblies act as a key component in numerous cellular processes. Their
accurate modeling at the atomic level remains a challenge for structural biology. To address …

We present a refinement of the Coarse Grained PACSAB force field for Discrete Molecular
Dynamics (DMD) simulations of proteins in aqueous conditions. As the original version, the …

Regioselective halogenation of organic compounds using non-toxic halide salts and oxygen
in aqueous media at ambient temperatures–a tough task for conventional chemical …

Rotational diffusion (D rot) is a fundamental property of biomolecules that contains
information about molecular dimensions and solute–solvent interactions. While ab initio D …