Results 31 to 40 of about 297,066 (279)

Analysis of Rietveld Method Application for Gyrolite Crystal Structure Refinement

Medžiagotyra, 2012
The several simulated X-ray diffraction patterns for calcium silicate hydrate – gyrolite were calculated with GSAS program using the structural model of natural mineral gyrolite and profile parameters values determined from refining crystal structure of ...
Arūnas BALTUŠNIKAS, Irena LUKOŠIŪTĖ, Rimantas LEVINSKAS, Albertas GRYBĖNAS, Kęstutis BALTAKYS, Anatolijus EISINAS   +5 more
doaj   +1 more source

Perspicuity and Granularity in Refinement [PDF]

, 2011
This paper reconsiders refinements which introduce actions on the concrete level which were not present at the abstract level. It draws a distinction between concrete actions which are ''perspicuous'' at the abstract level, and changes of granularity of ...
Eerke Boiten, Boiten, Eerke Albert
core   +1 more source

Automated cryo-EM structure refinement using correlation-driven molecular dynamics

eLife, 2019
We present a correlation-driven molecular dynamics (CDMD) method for automated refinement of atomistic models into cryo-electron microscopy (cryo-EM) maps at resolutions ranging from near-atomic to subnanometer.
Maxim Igaev, Carsten Kutzner, Lars V Bock, Andrea C Vaiana, Helmut Grubmüller   +4 more
doaj   +1 more source

Relational Concurrent Refinement Part III: Traces, partial relations and automata [PDF]

, 2014
Data refinement in a state-based language such as Z is defined using a relational model in terms of the behaviour of abstract programs. Downward and upward simulation conditions form a sound and jointly complete methodology to verify relational data ...
Derrick, John, Boiten, Eerke Albert
core   +1 more source

Analytical Differentiable Finite-Resolution Density Map Calculation in CCTBX/Phenix [PDF]

Structural Dynamics
Beyond validation, publication, and other analyses, the final stage of structure determination using cryo-EM typically involves atomic model refinement against experimental data.
Pavel Afonine, Paul Adams, Alexandre Urzhumtsev   +2 more
doaj   +1 more source

Angular Restraints from Residual Dipolar Couplings for Structure Refinement

ChemInform, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Griesinger, Christian, Meiler, Jens, Peti, Wolfgang   +2 more
openaire   +4 more sources

Reduction and refinement [PDF]

, 2008
In this paper we explore the relation between refinement and reduction, especially as it is used in the context of cryptography. We show how refinement is a special case of reduction, and more interestingly, how reduction is an instance of a novel ...
Boiten, Eerke Albert, Grundy, Dan
core   +1 more source

Quantum refinement in real and reciprocal space using the Phenix and ORCA software

IUCrJ
X-ray and neutron crystallography, as well as cryogenic electron microscopy (cryo-EM), are the most common methods to obtain atomic structures of biological macromolecules.
Kristoffer J. M. Lundgren, Octav Caldararu, Esko Oksanen, Ulf Ryde   +3 more
doaj   +1 more source

Atomic resolution structure of a protein prepared by non-enzymatic His-tag removal. Crystallographic and NMR study of GmSPI-2 inhibitor.

PLoS ONE, 2014
Purification of suitable quantity of homogenous protein is very often the bottleneck in protein structural studies. Overexpression of a desired gene and attachment of enzymatically cleavable affinity tags to the protein of interest made a breakthrough in
Edyta Kopera, Wojciech Bal, Martina Lenarčič Živkovič, Angela Dvornyk, Barbara Kludkiewicz, Krystyna Grzelak, Igor Zhukov, Włodzimierz Zagórski-Ostoja, Mariusz Jaskolski, Szymon Krzywda   +9 more
doaj   +1 more source

Study protocol for the ACT response pilot intervention: development, implementation and evaluation of a systems-based Agitation Code Team (ACT) in the emergency department

BMJ Open, 2020
Introduction Emergency department (ED) visits for behavioural conditions are rising, with 1.7 million associated episodes of patient agitation occurring annually in acute care settings.
Travis Whitfill, Ambrose H Wong, Marc A Auerbach, James D Dziura, Steven L Bernstein, Jessica M Ray, Caitlin McVaney, Danielle Burness, Christopher Chmura, Thomas Saxa, Mark Sevilla, Colin T Flood, Amitkumar Patel, Kimberly A Yonkers   +13 more
doaj   +1 more source