Results 21 to 30 of about 9,138,586 (300)

High-resolution cryo-EM reconstructions in the presence of substantial aberrations

IUCrJ, 2020
Here, an analysis is performed of how uncorrected antisymmetric aberrations, such as coma and trefoil, affect cryo-EM single-particle reconstruction (SPR) results, and an analytical formula quantifying information loss owing to their presence is inferred
Raquel Bromberg, Yirui Guo, Dominika Borek, Zbyszek Otwinowski   +3 more
doaj   +1 more source

Simultaneous Estimation of Two Coupled Hydrogen Bond Geometries from Pairs of Entangled NMR Parameters: The Test Case of 4-Hydroxypyridine Anion

Molecules, 2022
The computational method for estimating the geometry of two coupled hydrogen bonds with geometries close to linear using a pair of spectral NMR parameters was proposed.
Elena Yu. Tupikina, Mark V. Sigalov, Peter M. Tolstoy   +2 more
doaj   +1 more source

Liquid Nuclear Magnetic Resonance (NMR) Spectroscopy in Transition—From Structure Elucidation to Multi-Analysis Method

Separations, 2023
As early as 1946, Felix Bloch and Edward Mills Purcell detected nuclear magnetic resonance signals, earning themselves the Nobel Prize in 1952. The same year saw the launch of the first commercial nuclear magnetic resonance (NMR) spectrometer. Since then,
Thomas Kuballa, Katja H. Kaltenbach, Jan Teipel, Dirk W. Lachenmeier   +3 more
doaj   +1 more source

Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (RS)-trichlormethiazide

Acta Crystallographica Section E: Crystallographic Communications, 2022
The structure of racemic (RS)-trichlormethiazide [systematic name: (RS)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide], C8H8Cl3N3O4S2 (RS-TCMZ), a diuretic drug used in the treatment of oedema and ...
Robert A. Toro, Analio Dugarte-Dugarte, Jacco van de Streek, José Antonio Henao, José Miguel Delgado, Graciela Díaz de Delgado   +5 more
doaj   +1 more source

Inferential Structure Determination

Science, 2005
Macromolecular structures calculated from nuclear magnetic resonance data are not fully determined by experimental data but depend on subjective choices in data treatment and parameter settings. This makes it difficult to objectively judge the precision of the structures.
Rieping, Wolfgang, Habeck, Michael, Nilges, Michael   +2 more
openaire   +4 more sources

A multicrystal diffraction data-collection approach for studying structural dynamics with millisecond temporal resolution

IUCrJ, 2016
Many biochemical processes take place on timescales ranging from femtoseconds to seconds. Accordingly, any time-resolved experiment must be matched to the speed of the structural changes of interest.
Robin Schubert, Svetlana Kapis, Yannig Gicquel, Gleb Bourenkov, Thomas R. Schneider, Michael Heymann, Christian Betzel, Markus Perbandt   +7 more
doaj   +1 more source

Structure Features and Anti-Gastric Ulcer Effects of Inulin-Type Fructan CP-A from the Roots of Codonopsis pilosula (Franch.) Nannf.

Molecules, 2017
Radix Codonopsis has been used in traditional Chinese medicine for strengthening the immune system, improving poor gastrointestinal function, treating gastric ulcers and chronic gastritis and so on.
Jiankuan Li, Tao Wang, Zhichuan Zhu, Fengrong Yang, Lingya Cao, Jianping Gao   +5 more
doaj   +1 more source

Charge density view on bicalutamide molecular interactions in the monoclinic polymorph and androgen receptor binding pocket

IUCrJ, 2020
High-resolution single-crystal X-ray measurements of the monoclinic polymorph of bicalutamide and the aspherical atom databank approach have served as a basis for a reconstruction of the charge density distribution of the drug and its androgen receptor ...
Alexander A. Korlyukov, Maura Malinska, Anna V. Vologzhanina, Mikhail S. Goizman, Damian Trzybinski, Krzysztof Wozniak   +5 more
doaj   +1 more source

Ni(NH3)2(NO3)2—A 3-D Network through Bridging Nitrate Units Isolated from the Thermal Decomposition of Nickel Hexammine Dinitrate

Inorganics, 2018
Nickel nitrate diammine, Ni(NH3)2(NO3)2, can be synthesised from the thermal decomposition of nickel nitrate hexammine, Ni[(NH3)6](NO3)2. The hexammine decomposes in two distinct major stages; the first releases 4 equivalents of ammonia while the second ...
Joachim Breternitz, Agata Godula-Jopek, Duncan H. Gregory   +2 more
doaj   +1 more source

NMR Crystallography as a Vital Tool in Assisting Crystal Structure Determination from Powder XRD Data

Crystals, 2022
Powder X-ray diffraction (XRD) and solid-state NMR spectroscopy are complementary techniques for investigating the structural properties of solids, and there are considerable opportunities and advantages to applying these techniques synergistically ...
Kenneth D. M. Harris
doaj   +1 more source