Electron diffraction of 3D molecular crystals

A Saha, SS Nia, JA Rodríguez - Chemical Reviews, 2022 - ACS Publications
Electron crystallography has a storied history which rivals that of its more established X-ray-
enabled counterpart. Recent advances in data collection and analysis have sparked a …

Glycine: The gift that keeps on giving

E Boldyreva - Israel Journal of Chemistry, 2021 - Wiley Online Library
Glycine is a small molecule. It cannot change its conformation and is achiral. Despite the
apparent simplicity, glycine shows endless diversity in its behavior over many phenomena. It …

Multipolar Atom Types from Theory and Statistical Clustering (MATTS) data bank: restructurization and extension of UBDB

KK Jha, B Gruza, A Sypko, P Kumar… - Journal of Chemical …, 2022 - ACS Publications
A fast and accurate operational model of electron density is crucial in many scientific
disciplines including crystallography, molecular biology, pharmaceutical, and structural …

[PDF][PDF] Dynamical refinement with multipolar electron scattering factors

B Olech, P Brázda, L Palatinus, PM Dominiak - IUCrJ, 2024 - journals.iucr.org
Dynamical refinement is a well established method for refining crystal structures against 3D
electron diffraction (ED) data and its benefits have been discussed in the literature …

Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis

PM Rybicka, M Kulik, ML Chodkiewicz… - Journal of Chemical …, 2022 - ACS Publications
The multipole model (MM) uses an aspherical approach to describe electron density and
can be used to interpret data from X-ray diffraction in a more accurate manner than using the …

Theoretical 3D electron diffraction electrostatic potential maps of proteins modeled with a multipolar pseudoatom data bank

M Kulik, ML Chodkiewicz… - Biological Crystallography, 2022 - journals.iucr.org
The availability of atomic resolution experimental maps of electrostatic potential from 3D
electron diffraction (3D ED) extends the possibility of investigating the electrostatic potential …

[HTML][HTML] Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data

ML Chodkiewicz, B Olech, KK Jha, PM Dominiak… - IUCrJ, 2024 - journals.iucr.org
Reaching beyond the commonly used spherical atomic electron density model allows one to
greatly improve the accuracy of hydrogen atom structural parameters derived from X-ray …

[HTML][HTML] Exploiting the full potential of cryo-EM maps

T Bick, PM Dominiak, P Wendler - BBA advances, 2024 - Elsevier
The Coulomb potential maps generated by electron microscopy (EM) experiments contain
not only information about the position but also about the charge state of the atom. This …

TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules

A Kumar, KK Jha, B Olech, T Goral… - Crystal Structure …, 2024 - journals.iucr.org
3D electron diffraction (3D ED), or microcrystal electron diffraction (MicroED), has become
an alternative technique for determining the high-resolution crystal structures of compounds …

[HTML][HTML] Electron density is not spherical: the many applications of the transferable aspherical atom model

M Kulik, PM Dominiak - Computational and Structural Biotechnology …, 2022 - Elsevier
In the simplest approach and at low resolution, the electron density of an atom can be
approximated by a sphere. However, the resolutions currently achieved in X-ray …