Uncompensated charges do not usually occur in Nature and any local charge should be a
result of charge separation. Dissociable chemical groups at interfaces in contact with ions in …

Electrostatic intermolecular interactions are important in many aspects of biology. We have
studied the main electrostatic features involved in the interaction of the receptor-binding …

The mRNA-based vaccine approach is a promising alternative to traditional vaccines due to
its ability for prompt development, high potency, and potential for secure administration and …

The mechanism of protein–polyelectrolyte complexation on the wrong side of the isoelectric
point has long puzzled researchers. Two alternative explanations have been proposed in …

Septins are GTP binding proteins considered to be novel components of the cytoskeleton.
They polymerize into filaments based on hexameric or octameric core particles in which two …

A new betacoronavirus named SARS-CoV-2 has emerged as a new threat to global health
and economy. A promising target for both diagnosis and therapeutics treatments of the new …

A highly efficient and robust multiple scales in silico protocol, consisting of atomistic
Molecular Dynamics (MD), coarse-grain (CG) MD, and constant-pH CG Monte Carlo (MC) …

SARS-CoV-2 remains a health threat with the continuous emergence of new variants. This
work aims to expand the knowledge about the SARS-CoV-2 receptor-binding domain (RBD) …

The COVID-19 pandemic has spread worldwide. However, as soon as the first vaccines–the
only scientifically verified and efficient therapeutic option thus far–were released, mutations …

The overall charge content and the patterning of charged residues have a profound impact
on the conformational ensembles adopted by intrinsically disordered proteins. These …