Correction to: Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions

Hierarchical analysis of promolecular full electron-density distributions: description of protein structure fragments.

A theoretical method is applied to describe protein structures in terms of hierarchically related substructures. The approach is based on the location of local maxima (peaks) in promolecular electron-density (ED) distributions established at various smoothing levels. Promolecular ED distributions are generated using either the Promolecular Atom Shell Approximation (PASA) representation or the E...

Alignment of Small Molecules Using Promolecular Electron Density Distribution Functions

Promolecular models have often been shown as reasonable or even very good approximation levels to model electron density (ED) distributions, for example in chemical bond analysis or molecular similarity applications [1-9], even if the ED topology may differ between experimental and theoretical models especially at covalent bonds [9]. The present work is focussed on the use of PASA (Promolecular...

Multiresolution Tomography of Ionospheric Electron Density

Self-interaction correction to density-functional approximations for many-electron systems

The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, including the local-spin-density (LSD) approximation for exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of th...

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy.

The NCI (Non-Covalent Interactions) method, a recently-developed theoretical strategy to visualize weak non-covalent interactions from the topological analysis of the electron density and of its reduced gradient, is applied in the present paper to document intra- and inter-molecular interactions in flexible molecules and systems of biological interest in combination with IR spectroscopy. We fir...