Hydrogen atoms in supramolecular chemistry: a structural perspective. Where are they, and why does it matter?

AL Thompson, NG White - Chemical Society Reviews, 2023 - pubs.rsc.org
Hydrogen bonding interactions are ubiquitous across the biochemical and chemical
sciences, and are of particular interest to supramolecular chemists. They have been used to …

[PDF][PDF] checkCIF validation ALERTS: what they mean and how to respond

AL Spek - Acta Crystallographica Section E: Crystallographic …, 2020 - journals.iucr.org
Authors of a paper that includes a new crystal-structure determination are expected to not
only report the structural results of interest and their interpretation, but are also expected to …

Accurate crystal structures and chemical properties from NoSpherA2

F Kleemiss, OV Dolomanov, M Bodensteiner… - Chemical …, 2021 - pubs.rsc.org
The relationship between the structure and the properties of a drug or material is a key
concept of chemistry. Knowledge of the three-dimensional structure is considered to be of …

Type Strains of Entomopathogenic Nematode-Symbiotic Bacterium Species, Xenorhabdus szentirmaii (EMC) and X. budapestensis (EMA), Are Exceptional Sources …

A Fodor, M Gualtieri, M Zeller, E Tarasco, MG Klein… - Pathogens, 2022 - mdpi.com
Antimicrobial multidrug resistance (MDR) is a global challenge, not only for public health,
but also for sustainable agriculture. Antibiotics used in humans should be ruled out for use in …

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 …

Phenytoin from antiepileptic to covid-19: Synthesis, crystal structure, DFT, HSA, MEP and green biological study of phenytoin derivative as potential covid-19 drug …

AEMA Allah, MA Said, NS Al-Kaff, JT Mague… - Journal of Molecular …, 2024 - Elsevier
That's an interesting point! Phenytoin's potential in reducing cognitive deficits during COVID-
19 is indeed intriguing. Its established status as an approved antiepileptic medication could …

[PDF][PDF] Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off

KK Jha, F Kleemiss, ML Chodkiewicz… - Journal of Applied …, 2023 - journals.iucr.org
Aspherical atom refinement is the key to achieving accurate structure models, displacement
parameters, hydrogen-bond lengths and analysis of weak interactions, amongst other …

TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data

KK Jha, B Gruza, P Kumar… - … Section B: Structural …, 2020 - journals.iucr.org
Hydrogen is present in almost all of the molecules in living things. It is very reactive and
forms bonds with most of the elements, terminating their valences and enhancing their …

Introduction to crystallographic refinement of macromolecular atomic models

AG Urzhumtsev, VY Lunin - Crystallography Reviews, 2019 - Taylor & Francis
Refinement of atomic models is a necessary step in solving the macromolecular structure by
X-ray diffraction methods. Nowadays, high automation and well-developed interfaces give a …

NCN-pincer organopnictogen (III) bis (aryloxides)

G Duneş, C Silvestru - New Journal of Chemistry, 2024 - pubs.rsc.org
Hypercoordinated monoorganopnictogen (III) bis (aryloxides) RSb (OC6H3iPr2-2, 6) 2 (3),
RSb [OC6H3 (OMe) 2-2, 6] 2 (4), and RBi [OC6H3 (OMe) 2-2, 6] 2 (5)[R= 2, 6-(Me2NCH2) …