Ionic liquids (ILs) offer a wide range of promising applications because of their much
enhanced properties. However, further development of such materials depends on the�…

Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer�…

Abstract The Adaptive Poisson–Boltzmann Solver (APBS) software was developed to solve
the equations of continuum electrostatics for large biomolecular assemblages that have�…

Real-world observable physical and chemical characteristics are increasingly being
calculated from the 3D structures of biomolecules. Methods for calculating p K a values�…

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

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�…

The restrained electrostatic potential (RESP) approach is a highly regarded and widely used
method of assigning partial charges to molecules for simulations. RESP uses a quantum�…

Phosphoryl transfer plays key roles in signaling, energy transduction, protein synthesis, and
maintaining the integrity of the genetic material. On the surface, it would appear to be a�…

Liquid-liquid phase separation of charge-and/or aromatic-enriched intrinsically disordered
proteins (IDPs) is critical in the biological function of membraneless organelles. Much of the�…

The structure, stability, solubility, and function of proteins depend on their net charge and on
the ionization state of the individual residues. Consequently, biochemists are interested in�…