[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 …
electron diffraction (ED) data and its benefits have been discussed in the literature …
Evaluating the Neuroprotective Potential of Novel Benzodioxole Derivatives in Parkinson's Disease via AMPA Receptor Modulation
Parkinson's disease (PD) is a significant health issue because it gradually damages the
nervous system. α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptors …
nervous system. α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptors …
[PDF][PDF] Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off
Aspherical atom refinement is the key to achieving accurate structure models, displacement
parameters, hydrogen-bond lengths and analysis of weak interactions, amongst other …
parameters, hydrogen-bond lengths and analysis of weak interactions, amongst other …
[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 …
approximated by a sphere. However, the resolutions currently achieved in X-ray …
Characterization and Investigation of Novel Benzodioxol Derivatives as Antidiabetic Agents: An In Vitro and In Vivo Study in an Animal Model
In this study, we synthesized benzodioxol carboxamide derivatives and investigated their
antidiabetic potential. The synthesized compounds (Ia-Ic and IIa-IId) underwent …
antidiabetic potential. The synthesized compounds (Ia-Ic and IIa-IId) underwent …
[HTML][HTML] Deciphering the driving forces in crystal packing by analysis of electrostatic energies and contact enrichment ratios
C Jelsch, Y Bibila Mayaya Bisseyou - IUCrJ, 2023 - scripts.iucr.org
Hirshfeld surface analysis is a widely used tool for identifying the types of intermolecular
contacts that contribute most significantly to crystal packing stabilization. One useful metric …
contacts that contribute most significantly to crystal packing stabilization. One useful metric …
Ionisation of atoms determined by kappa refinement against 3D electron diffraction data
Conventional refinement strategies used for three-dimensional electron diffraction (3D ED)
data disregard the bonding effects between the atoms in a molecule by assuming a pure …
data disregard the bonding effects between the atoms in a molecule by assuming a pure …
[PDF][PDF] Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors
Form factors based on aspherical models of atomic electron density have brought great
improvement in the accuracies of hydrogen atom parameters derived from X-ray crystal …
improvement in the accuracies of hydrogen atom parameters derived from X-ray crystal …
Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis
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 …
can be used to interpret data from X-ray diffraction in a more accurate manner than using the …
Tracking anharmonic oscillations in the structure of β-1, 3-diacetylpyrene
A Zwolenik, A Makal - IUCrJ, 2025 - journals.iucr.org
A recently discovered β polymorph of 1, 3-diacetylpyrene has turned out to be a prominent
negative thermal expansion material, with a linear thermal expansion coefficient of− 199 (6) …
negative thermal expansion material, with a linear thermal expansion coefficient of− 199 (6) …