Results 91 to 100 of about 106,304 (285)

The crystal structure of the Borrelia burgdorferi nicotinamidase BBE22 resolves a long‐standing annotation error

FEBS Open Bio, EarlyView.
The crystal structure of Borrelia burgdorferi nicotinamidase (PncA/BBE22) reveals the correct full‐length protein initiated from a non‐canonical AUU start codon. The structure validates previous biochemical findings and resolves a long‐standing annotation error, demonstrating that the truncated database sequence is structurally incompatible with the ...
Kalvis Brangulis
wiley   +1 more source

Development and Applications of Composite and Low-Cost Approaches in Molecular Crystal Structure Prediction

, 2019
Despite significant progress made in the last twenty years, the crystal structure prediction (CSP) of organic molecular solids remains challenging, as the demand to predict more complex crystal structures increases.
LeBlanc, Luc
core  

Guiding AlphaFold to predict how Munc13‐1 opens Syntaxin‐1

FEBS Open Bio, EarlyView.
The syntaxin‐1 Habc‐domain (orange), linker (pink) and SNARE motif (yellow) form a closed conformation that binds to Munc18‐1 (violet) and is opened by the Munc13‐1 MUN domain (cyan) to form the SNARE complex that triggers neurotransmitter release.
Madhurima Chattopadhyay, Junjie Xu, Josep Rizo   +2 more
wiley   +1 more source

Of bits and bugs [PDF]

, 2010
Pur-α is a nucleic acid-binding protein involved in cell cycle control, transcription, and neuronal function. Initially no prediction of the three-dimensional structure of Pur-α was possible.
Graebsch, Almut, Roche, Stéphane, Söding, Johannes, Niessing, Dierk, Kostrewa, Dirk   +4 more
core   +1 more source

Predicting crystal structures of organic compounds

Chem. Soc. Rev., 2014
Organic Crystal Structure Prediction methods generate the thermodynamically plausible crystal structures of a molecule. There are often many more such structures than experimentally observed polymorphs.
openaire   +4 more sources

Crystal landscape in the orcinol:4,4′-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters

IUCrJ, 2014
Polymorphism in the orcinol:4,4′-bipyridine cocrystal system is analyzed in terms of a robust convergent modular phenol...pyridine supramolecular synthon.
Ritesh Dubey, Mysore S. Pavan, Tayur N. Guru Row, Gautam R Desiraju   +3 more
doaj   +1 more source

Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes

FEBS Open Bio, EarlyView.
Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard, Emma‐Jayne Proctor, Jiawa Wang, Nikolas P. Johnston, Andrew Hayes, Georgia McCorkell, Haibo Yu, Jai Tree, Mark R. Davies, Mark J. Walker, Ronald Sluyter, Stephan Brouwer, Martina L. Sanderson‐Smith   +12 more
wiley   +1 more source

Combined approaches to flexible fitting and assessment in virus capsids undergoing conformational change [PDF]

, 2013
Fitting of atomic components into electron cryo-microscopy (cryoEM) density maps is routinely used to understand the structure and function of macromolecular machines.
Shakeel, S., Topf, Maya, Sarah Jane Butcher, Pandurangan, A.P., Shabih Shakeel, Arun Prasad Pandurangan, Pandurangan, Arun Prasad, Butcher, S., Shakeel, Shabih, Butcher, Sarah Jane, Maya Topf   +10 more
core   +1 more source

Deep learning generative model for crystal structure prediction

npj Computational Materials
Recent advances in deep learning generative models (GMs) have created high capabilities in accessing and assessing complex high-dimensional data, allowing superior efficiency in navigating vast material configuration space in search of viable structures.
Xiaoshan Luo, Zhenyu Wang, Pengyue Gao, Jian Lv, Yanchao Wang, Changfeng Chen, Yanming Ma   +6 more
doaj   +1 more source

New Insights into Solid Form Stability and Hydrate Formation: o-Phenanthroline HCl and Neocuproine HCl

Molecules, 2017
The moisture- and temperature dependent stabilities and interrelation pathways of the practically relevant solid forms of o-phenanthroline HCl (1) and neocuproine HCl (2) were investigated using thermal analytical techniques (HSM, DSC and TGA) and ...
Doris E. Braun, Katharina Raabe, Anna Schneeberger, Volker Kahlenberg, Ulrich J. Griesser   +4 more
doaj   +1 more source