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 …

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

The behavior of proteins is closely related to the protonation states of the residues.
Therefore, prediction and measurement of pKa are essential to understand the basic …

Protonation states of ionizable protein residues modulate many essential biological
processes. For correct modeling and understanding of these processes, it is crucial to …

Abstract The Snyder‐Robinson syndrome is caused by missense mutations in the spermine
sythase gene that encodes a protein (SMS) of 529 amino acids. Here we investigate, in …

Janus micro-and nanoparticles, featuring unique dual-interface designs, are at the forefront
of rapidly advancing fields such as optics, medicine, and chemistry. Accessible control over …

Reversible self-association of therapeutic antibodies is a key factor in high protein solution
viscosities. In the present work, a coarse-grained computational model accounting for …

An adaptive Cartesian grid (ACG) concept is presented for the fast and robust numerical
solution of the 3D Poisson–Boltzmann equation (PBE) governing the electrostatic …