The pKa‐cooperative aims to provide a forum for experimental and theoretical researchers
interested in protein pKa values and protein electrostatics in general. The first round of the …

The role of electrostatics in protein–protein interactions and binding is reviewed in this
paper. A brief outline of the computational modeling, in the framework of continuum …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

The spike protein of SARS-CoV-2 binds to the ACE2 receptor via its receptor-binding
domain (RBD), with the RBD–ACE2 complex presenting an essential molecular target for …

Implicit methods for modeling protein electrostatics require dielectric properties of the system
to be known, in particular, the value of the dielectric constant of protein. While numerous …

Molecular Mechanics Poisson–Boltzmann Surface Area (MMPBSA) methods have become
widely adopted in estimating protein–ligand binding affinities due to their efficiency and high …

Background Accurate modeling of electrostatic potential and corresponding energies
becomes increasingly important for understanding properties of biological macromolecules …

A large set of three-dimensional structures of 264 protein-protein complexes with known
nonsynonymous single nucleotide polymorphisms (nsSNPs) at the interface was built using …

In this review we discuss the role of protonation states in receptor-ligand interactions,
providing experimental evidences and computational predictions that complex formation …

Blocking protein-protein interactions (PPI) using small molecules or peptides modulates
biochemical pathways and has therapeutic significance. PPI inhibition for designing drug …