The structure and function of biomolecules are strongly influenced by their hydration shells.
Structural fluctuations and molecular excitations of hydrating water molecules cover a broad …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

Synthetic polymers are versatile and widely used materials. Similar to small organic
molecules, a large chemical space of such materials is hypothetically accessible …

Heavy metals have substantively high values of half-lives with nonbiodegradable chemical
nature. At the same time, their ionic compounds have amazing ability of ionization in …

In recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and
toxicity (T) modelling as a tool for rational drug design has received considerable attention …

Oppositely charged polymers can undergo the process of complex coacervation, which
refers to a liquid–liquid phase separation driven by electrostatic attraction. These materials …

A longstanding question in molecular biology is the extent to which the behavior of
macromolecules observed in vitro accurately reflects their behavior in vivo. A number of …

Purpose SARS-CoV-2 engages human ACE2 through its spike (S) protein receptor binding
domain (RBD) to enter the host cell. Recent computational studies have reported that …

Protein–protein interactions form central elements of almost all cellular processes.
Knowledge of the structure of protein–protein complexes but also of the binding affinity is of …

Electrostatic interactions and charge balance are important for the formation of biomolecular
condensates involving proteins and nucleic acids. However, a detailed, atomistic picture of …