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 …

With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

TAR DNA-binding protein 43 (TDP-43) is involved in key processes in RNA metabolism and
is frequently implicated in many neurodegenerative diseases, including amyotrophic lateral …

RNA-binding protein TDP-43 mediates essential RNA processing but forms cytoplasmic
neuronal inclusions via its C-terminal domain (CTD) in amyotrophic lateral sclerosis (ALS). It …

Liquid–liquid phase separation (LLPS) is involved in the formation of membraneless
organelles (MLOs) associated with RNA processing. The RNA-binding protein TDP-43 is …

We review a selection of methods for performing enhanced sampling in molecular dynamics
simulations. We consider methods based on collective variable biasing and on tempering …

Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …

Metadynamics accelerates sampling of molecular dynamics while reconstructing
thermodynamic properties of selected descriptors of the system. Its main practical difficulty …

Protein tyrosine phosphatases (PTPs) play an important role in cellular signaling and have
been implicated in human cancers, diabetes, and obesity. Despite shared catalytic …

The use of methods at molecular scale for the discovery of new potential active ligands, as
well as previously unknown binding sites for target proteins, is now an established reality …