Uranium is not only a strategic resource for the nuclear industry but also a global
contaminant with high toxicity. Although several strategies have been established for …

Development of the AMOEBA (atomic multipole optimized energetics for biomolecular
simulation) force field for proteins is presented. The current version (AMOEBA-2013) utilizes …

Biomolecular self-assembly based on peptides and proteins is a general phenomenon
encountered in natural and synthetic systems. Liquid–liquid phase separation (LLPS) is …

Presented is a polarizable force field based on a classical Drude oscillator framework,
currently implemented in the programs CHARMM and NAMD, for modeling and molecular …

We evaluate the performance of the most widely used wave function, density functional
theory, and semiempirical methods for the description of noncovalent interactions in a set of …

We present an extension to the recent 3OB parametrization of the Density Functional Tight
Binding Model DFTB31, 2 for biological and organic systems. Parameters for the halogens …

Calculating reaction energy profiles to aid in mechanistic elucidation has long been the
domain of the expert computational chemist. Here, we introduce autodE (https://github …

We report one of the most efficient scavenger materials, a cationic crystalline coordination
polymer SBN for trapping ReO4–, a surrogate for 99TcO4–, as an anionic radioactive …

The wide-ranging applications of the halogen bond (X-bond), notably in self-assembling
materials and medicinal chemistry, have placed this weak intermolecular interaction in a …

With the aim of upgrading the power conversion efficiency of organic solar cells (OSCs), four
novel non-fullerene, A1–A2–D–A2–A1-type small molecules were designed that are …