3D-Printing Electron Density Isosurface Models and High-Resolution Molecular Models Based on van der Waals Radii

2019 ◽  
Vol 96 (6) ◽  
pp. 1157-1164 ◽  
Author(s):  
Anna S. Grumman ◽  
Felix A. Carroll
Nature ◽  
2020 ◽  
Vol 588 (7839) ◽  
pp. 594-595
Author(s):  
Cameron Darkes-Burkey ◽  
Robert F. Shepherd
Keyword(s):  

Author(s):  
Eaton E. Lattman ◽  
Thomas D. Grant ◽  
Edward H. Snell

Direct electron density determination from SAXS data opens up new opportunities. The ability to model density at high resolution and the implicit direct estimation of solvent terms such as the hydration shell may enable high-resolution wide angle scattering data to be used to calculate density when combined with additional structural information. Other diffraction methods that do not measure three-dimensional intensities, such as fiber diffraction, may also be able to take advantage of iterative structure factor retrieval. While the ability to reconstruct electron density ab initio is a major breakthrough in the field of solution scattering, the potential of the technique has yet to be fully uncovered. Additional structural information from techniques such as crystallography, NMR, and electron microscopy and density modification procedures can now be integrated to perform advanced modeling of the electron density function at high resolution, pushing the boundaries of solution scattering further than ever before.


2017 ◽  
Author(s):  
Henry Oliver T. Ware ◽  
Adam C. Farsheed ◽  
Robert van Lith ◽  
Evan Baker ◽  
Guillermo Ameer ◽  
...  

2020 ◽  
Vol 43 (1) ◽  
pp. 99-101
Author(s):  
Daniel Duvinage ◽  
Artem Schröder ◽  
Enno Lork ◽  
Jens Beckmann

AbstractThe crystal structures of the salts [Li(1,2-F2C6H4)] [B(C6F5)4] (1) and Cs[B(C6F5)4] (2) comprise six Li···F contacts (1.965(3) − 2.312(3) Å) and twelve Cs···F contacts (3.0312(1) − 3.7397(2) Å), respectively, which are significantly shorter than the sum of van der Waals radii (3.29 and 4.90 Å).


2001 ◽  
Vol 34 (2) ◽  
pp. 214-223 ◽  
Author(s):  
Benoit Guillot ◽  
Laurence Viry ◽  
Regis Guillot ◽  
Claude Lecomte ◽  
Christian Jelsch

Crystallography at subatomic resolution permits the observation and measurement of the non-spherical character of the atomic electron density. Charge density studies are being performed on molecules of increasing size. TheMOPROleast-squares refinement software has thus been developed, by extensive modifications of the programMOLLY, for protein and supramolecular chemistry applications. The computation times are long because of the large number of reflections and the complexity of the multipolar model of the atomic electron density; the structure factor and derivative calculations have thus been parallelized. Stereochemical and dynamical restraints as well as the conjugate gradient algorithm have been implemented. A large number of the normal matrix off-diagonal terms turn out to be very small and the block diagonal approximation is thus particularly efficient in the case of large structures at very high resolution.


2006 ◽  
Vol 110 (34) ◽  
pp. 17182-17187 ◽  
Author(s):  
Didier Mathieu ◽  
Jean-Paul Becker

Lab on a Chip ◽  
2021 ◽  
Author(s):  
Reverson Fernandes Quero ◽  
Gessica Domingos Silveira ◽  
Jose Alberto Fracassi da Silva ◽  
Dosil Pereira de Jesus

The fabrication of microfluidic devices through Fused Deposition Modeling (FDM) 3D printing has faced several challenges, mainly regarding obtaining microchannels with suitable transparency and sizes. Thus, the use of this...


2019 ◽  
Vol 2019 (6) ◽  
pp. 875-884 ◽  
Author(s):  
Maxim G. Chegerev ◽  
Alexandr V. Piskunov ◽  
Kseniya V. Tsys ◽  
Andrey G. Starikov ◽  
Klaus Jurkschat ◽  
...  

Sign in / Sign up

Export Citation Format

Share Document