Approaches to the description and prediction of the binding affinity of small‐molecule ligands to macromolecular receptors
The influence of a xenobiotic compound on an organism is usually summarized by the
expression biological activity. If a controlled, therapeutically relevant, and regulatory action …
expression biological activity. If a controlled, therapeutically relevant, and regulatory action …
Cryo-EM structures of MERS-CoV and SARS-CoV spike glycoproteins reveal the dynamic receptor binding domains
Y Yuan, D Cao, Y Zhang, J Ma, J Qi, Q Wang… - Nature …, 2017 - nature.com
The envelope spike (S) proteins of MERS-CoV and SARS-CoV determine the virus host
tropism and entry into host cells, and constitute a promising target for the development of …
tropism and entry into host cells, and constitute a promising target for the development of …
Molecular basis of binding between novel human coronavirus MERS-CoV and its receptor CD26
G Lu, Y Hu, Q Wang, J Qi, F Gao, Y Li, Y Zhang… - Nature, 2013 - nature.com
Abstract The newly emergent Middle East respiratory syndrome coronavirus (MERS-CoV)
can cause severe pulmonary disease in humans,, representing the second example of a …
can cause severe pulmonary disease in humans,, representing the second example of a …
A short history of SHELX
GM Sheldrick - Acta Crystallographica Section A: Foundations of …, 2008 - journals.iucr.org
An account is given of the development of the SHELX system of computer programs from
SHELX-76 to the present day. In addition to identifying useful innovations that have come …
SHELX-76 to the present day. In addition to identifying useful innovations that have come …
Phase annealing in SHELX-90: direct methods for larger structures
GM Sheldrick - Foundations of Crystallography, 1990 - journals.iucr.org
A number of extensions to the multisolution approach to the crystallographic phase problem
are discussed in which the negative quartet relations play an important role. A phase …
are discussed in which the negative quartet relations play an important role. A phase …
[PDF][PDF] Experimental phasing with SHELXC/D/E: combining chain tracing with density modification
GM Sheldrick - Acta Crystallographica Section D: Biological …, 2010 - journals.iucr.org
The programs SHELXC, SHELXD and SHELXE are designed to provide simple, robust and
efficient experimental phasing of macromolecules by the SAD, MAD, SIR, SIRAS and RIP …
efficient experimental phasing of macromolecules by the SAD, MAD, SIR, SIRAS and RIP …
Ebola viral glycoprotein bound to its endosomal receptor Niemann-Pick C1
Summary Filoviruses, including Ebola and Marburg, cause fatal hemorrhagic fever in
humans and primates. Understanding how these viruses enter host cells could help to …
humans and primates. Understanding how these viruses enter host cells could help to …
Substructure solution with SHELXD
TR Schneider, GM Sheldrick - Acta Crystallographica Section D …, 2002 - journals.iucr.org
Iterative dual-space direct methods based on phase refinement in reciprocal space and
peak picking in real space are able to locate relatively large numbers of anomalous …
peak picking in real space are able to locate relatively large numbers of anomalous …
[PDF][PDF] An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features
I Usón, GM Sheldrick - Acta Crystallographica Section D: Structural …, 2018 - journals.iucr.org
For the purpose of this article, experimental phasing is understood to mean the
determination of macromolecular structures by exploiting small intensity differences of …
determination of macromolecular structures by exploiting small intensity differences of …
Metal-adeninate vertices for the construction of an exceptionally porous metal-organic framework
Metal-organic frameworks comprising metal-carboxylate cluster vertices and long, branched
organic linkers are the most porous materials known, and therefore have attracted …
organic linkers are the most porous materials known, and therefore have attracted …