Hierarchical materials that exhibit order over multiple length scales are ubiquitous in nature.
Because hierarchy gives rise to unique properties and functions, many have sought …

Coulomb interactions play a crucial role in a wide array of processes in aqueous solutions
but present conceptual and computational challenges to both theory and simulations. We …

Homogeneous sandwich immunofluorimetric assays are valued for the rapid, low-cost and
accurate detection of analytes in liquid phase. However, their exploitation with analytes …

Developing a ligand with high affinity for a specific protein target is essential for drug design,
and water molecules are well known to play a key role in protein–drug recognition …

Coulomb interactions play a major role in determining the thermodynamics, structure, and
dynamics of condensed-phase systems, but often present significant challenges. Computer …

We develop a hybrid approach that combines the Monte Carlo (MC) method, a variational
implicit-solvent model (VISM), and a binary level-set method for the simulation of …

Water fluctuates in a hydrophobic confinement, forming multiple dry and wet hydration states
through evaporation and condensation. Transitions between such states are critical to both …

Computer-aided molecular modeling is a rapidly emerging technology that is being used to
accelerate the discovery and design of new drug therapies. It involves the use of computer …

This work proposes a fast iterative method for local steric Poisson–Boltzmann (PB) theories,
in which the electrostatic potential is governed by the Poisson's equation and ionic …

In a continuum model of the solvation of charged molecules in an aqueous solvent, the
classical Poisson–Boltzmann (PB) theory for the electrostatics of an ionic solution is …