Can molecular dynamics simulations predict the mechanical behavior of protein complexes?
Can simulations decipher the role of protein domains of unknown function in large …

To ensure that an external force can break the interaction between a protein and a ligand,
the steered molecular dynamics simulation requires a harmonic restrained potential applied …

Background Efficient biotechnological conversion of lignocellulosic biomass to valuable
products, such as transportation biofuels, is ecologically attractive, yet requires substantially …

The role of glycosylation in the binding of glycoproteins to carbohydrate substrates has not
been well understood. The present study addresses this knowledge gap by elucidating the …

Mutations in the cardiac ryanodine receptor type 2 (RyR2) have been linked to fatal cardiac
arrhythmias such as catecholaminergic polymorphic ventricular tachycardia (CPVT). While …

Cellulosome is a highly efficient multi-enzyme self-assembly system and is found on the
extracellular surface or in the free environment of microorganisms. However, with a lack of …

The ongoing SARS-CoV-2 pandemic has underscored the urgent need for versatile and
rapidly deployable antiviral strategies. While vaccines have been pivotal in controlling the …

Cation-π interaction is an electrostatic interaction between a cation and an electron-rich
arene. It plays an essential role in many biological systems as a vital driving force for protein …

We investigate the significance of cavities within biological structures, ranging from single
proteins to large complexes, such as viruses and even protein clusters composed of …

Deposition of protein fibrillar aggregates is a characteristic shared by> 50 human diseases
[1]. Pathological protein self-assembly with the formation of inclusion bodies, such as fibrils …