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 …

An understanding of molecular interactions is essential for insight into biological systems at
the molecular scale. Among the various components of molecular interactions, electrostatics …

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 …

Accurate electrostatic descriptions of aqueous solvent are critical for simulation studies of
biomolecules, but the computational cost of explicit treatment of solvent is very high. A …

We present a treecode-accelerated boundary integral (TABI) solver for electrostatics of
solvated biomolecules described by the linear Poisson–Boltzmann equation. The method …

Accurate quantification of the ionic contribution to RNA folding stability could greatly
enhance our ability to understand and predict RNA functions. Recently, motivated by the …

Ion-mediated interaction is critical to the structure and stability of nucleic acids. Recent
experiments suggest that the multivalent ion-induced aggregation of double-stranded (ds) …

Ion-mediated interaction between DNAs is essential for DNA condensation, and it is
generally believed that monovalent and nonspecifically binding divalent cations cannot …

Taking correctly into account long ranged interactions in molecular simulations of molecular
models based on classical atomistic representations are essential to obtain reliable results …

Nucleic acids are negatively charged macromolecules and their structure properties are
strongly coupled to metal ions in solutions. In this article, the salt effects on the flexibility of …