One of the largest challenges of computational chemistry is calculation of accurate free
energies for the binding of a small molecule to a biological macromolecule, which has …

Biomolecular dynamics simulation is a fundamental technology for life sciences research,
and its usefulness depends on its accuracy and efficiency,–. Classical molecular dynamics …

The polarizable embedding (PE) model is a fragment‐based quantum‐classical approach
aimed at accurate inclusion of environment effects in quantum‐mechanical response …

Molecular dynamics (MD) simulations have revolutionized the modeling of biomolecular
conformations and provided unprecedented insight into molecular interactions. Due to the …

The σ-holes of halogen atoms on various aromatic scaffolds were described in terms of their
size and magnitude. The electrostatic potential maps at the CAM-B3LYP-D3 (bj)/def2-QZVP …

In this perspective, we provide an overview of recent work within the polarizable embedding
scheme to describe properties of molecules in realistic environments of increasing …

We analyze the performance of the polarizable density embedding (PDE) model a new
multiscale computational approach designed for prediction and rationalization of general …

We revisit the problem of unphysical charge density delocalization/fractionalization induced
by the self-interaction error of common approximate Kohn–Sham (KS) density functional …

Multiple experiments on the electron transport through solid-state junctions based on
different proteins have suggested that the dominant transport mechanism is quantum …

Projector-based embedding has recently emerged as a robust multiscale method for the
calculation of various electronic molecular properties. We present the coupling of projector …