How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

We present the three-dimensional molecular theory of solvation (also known as 3D-RISM)
coupled with molecular dynamics (MD) simulation by contracting solvent degrees of …

The unusually strong reversible binding of biotin by avidin and streptavidin has been
investigated by density functional and MP2 ab initio quantum mechanical methods. The …

Electroporation is the formation of permeabilizing structures in the cell membrane under the
influence of an externally imposed electric field. The resulting increased permeability of the …

Herein, inspired by the success of strobilurins in fungicidal activity bioassays, DFT (Density
Functional Theory)-based quantum chemical computations were performed on …

The present work reports the parameterization of the polarizable continuum model for
predicting the free energies of solvation for monovalent anions in acetonitrile and N, N …

The aggregation behavior of perfluorosulfonic acid (PFSA) ionomers in a solvent is crucial
for the fabrication of catalyst inks for fuel cell applications. In this study, we extended a …

Classical nonpolarizable water models play a crucial role in computer simulations due to
their simplicity and computational efficiency. However, the neglect of explicit polarization can …

In order to compute polarization energy of biomolecules, we describe a boundary element
approach to solving the linearized Poisson–Boltzmann equation. Our approach combines …

We present an efficient and rigorous implementation of the fast switching alchemical
transformation for systems where electrostatic interactions are treated using the smooth …