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 …

Proteins are dynamic molecules that can transition between a potentially wide range of
structures comprising their conformational ensemble. The nature of these conformations and …

The successful implementation of thin-film composite membranes (TFCM) for challenging
solute-solute separations in the pharmaceutical industry requires a fine control over the …

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 …

The sampling problem lies at the heart of atomistic simulations and over the years many
different enhanced sampling methods have been suggested toward its solution. These …

Selective degradation of the endoplasmic reticulum (ER) via autophagy (ER-phagy) is
initiated by ER-phagy receptors, which facilitate the incorporation of ER fragments into …

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 …

Recently, we developed a residue-specific force field (RSFF1) based on conformational free-
energy distributions of the 20 amino acid residues from a protein coil library. Most …

Simulating the adsorption of a peptide or protein and obtaining quantitative estimates of
thermodynamic observables remains challenging for many reasons. One reason is the …

Traditional protein force fields use one set of parameters for most of the 20 amino acids
(AAs), allowing transferability of the parameters. However, a significant shortcoming is the …