Synthesis, Crystal Structure, Solution Study and In Silico ADME Profiling of Various Asymmetric Functionalized Triazenes

2015 ◽  
Vol 25 (4) ◽  
pp. 892-905 ◽  
Author(s):  
Jafar Attar Gharamaleki ◽  
Atousa Goodarzi ◽  
Houra Sadat Bolouhari ◽  
Shabnam Hooshmand ◽  
Mohammad Kazem Rofouei ◽  
...  
Keyword(s):  
Crystal Structure ◽  
In Silico ◽  
Solution Study ◽  
Structure Solution

scholarly journals The Rietveld Refinement in the EXPO Software: A Powerful Tool at the End of the Elaborate Crystal Structure Solution Pathway

Crystals ◽  
2018 ◽  
Vol 8 (5) ◽  
pp. 203 ◽  
Author(s):  
Angela Altomare ◽  
Francesco Capitelli ◽  
Nicola Corriero ◽  
Corrado Cuocci ◽  
Aurelia Falcicchio ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Structure Solution

New similarity index for crystal structure determination from X-ray powder diagrams

2005 ◽  
Vol 38 (6) ◽  
pp. 861-866 ◽  
Author(s):  
Detlef Walter Maria Hofmann ◽  
Ludmila Kuleshova
Keyword(s):  
Crystal Structure ◽  
Structure Determination ◽  
Structure Prediction ◽  
Similarity Index ◽  
Crystal Structure Determination ◽  
Crystal Structure Prediction ◽  
X Ray ◽  
Organic Pigments ◽  
Structure Solution ◽  
Similarity Indices

A new similarity index for automated comparison of powder diagrams is proposed. In contrast to traditionally used similarity indices, the proposed method is valid in cases of large deviations in the cell constants. The refinement according to this index closes the gap between crystal structure prediction and automated crystal structure determination. The opportunities of the new procedure have been demonstrated by crystal structure solution of un-indexed powder diagrams of some organic pigments (PY111, PR181 and Me-PR170).

Using GPUs to compute fast Fourier transforms for crystal structure solution and refinement

2013 ◽  
Vol 46 (3) ◽  
pp. 594-600 ◽  
Author(s):  
ElSayed Mohamed Shalaby ◽  
Miguel Afonso Oliveira
Keyword(s):  
Crystal Structure ◽  
Fourier Transformation ◽  
Fourier Transforms ◽  
Fast Fourier Transformation ◽  
Parallel Calculations ◽  
The Past ◽  
Graphical Processing Units ◽  
Software Algorithms ◽  
Structure Solution ◽  
Graphical Processing

In the past few years, new hardware tools have become available for computing using the graphical processing units (GPUs) present in modern graphics cards. These GPUs allow efficient parallel calculations with a much higher throughput than microprocessors. In this work, fast Fourier transformation calculations used inSIR2011software algorithms have been carried out using the power of the GPU, and the speed of the calculations has been compared with that achieved using normal CPUs.

A novel supramolecular compound of cadmium(II): Synthesis, characterization, crystal structure, ab initio HF, DFT calculations and solution study

2009 ◽  
Vol 919 (1-3) ◽  
pp. 381-388 ◽  
Author(s):  
Hossein Aghabozorg ◽  
Faranak Manteghi ◽  
Mohammad Ghadermazi ◽  
Masoud Mirzaei ◽  
Ali R. Salimi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Ab Initio ◽  
Supramolecular Compound ◽  
Solution Study ◽  
Ab Initio Hf

scholarly journals Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain

2012 ◽  
Vol 20 (19) ◽  
pp. 5992-6002 ◽  
Author(s):  
Atilla Akdemir ◽  
Ewald Edink ◽  
Andrew J. Thompson ◽  
Sarah C.R. Lummis ◽  
Albert J. Kooistra ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ligand Binding ◽  
In Silico ◽  
Nicotinic Receptor ◽  
Binding Domain ◽  
Ligand Binding Domain ◽  
Receptor Ligands ◽  
In Silico Screening ◽  
Receptor Ligand

Single crystal structure determination of cetylpyridiniumammonium bromide and Rietveld structure determination of cetylquinuclidinium bromide

1998 ◽  
Vol 213 (2) ◽  
Author(s):  
P. Ballirano ◽  
R. Caminiti ◽  
C. Sadun ◽  
V. M. Coiro ◽  
G. Mancini ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Structure Determination ◽  
Single Crystal Structure ◽  
Crystal Structure Determination ◽  
Tetraalkylammonium Bromide ◽  
Structure Solution

AbstractThe structures of cetylpyridiniumammonium bromide (CPyB) and cetylquinuclidinium bromide (CQB), two tetraalkylammonium bromide surfactants, are reported. In particular, whereas the structure solution of CPyB was carried out through conventional single-crystal diffractometry, the structure of CQB has been determined by means of powder diffractometry. CPyB crystallizes in

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