Results 171 to 180 of about 10,398,409 (310)

Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory

, 2010
The statistical associating fluid theory (SAFT) in conjunction with the Weeks-Chandler-Anderson (WCA) approximation for intermolecular interaction is employed to construct a non-uniform equation of state (EOS) for n-alcohols. The molecular parameters for
Li Xiaosen, Wu Huijie
core   +1 more source

Analysing the significance of small conformational changes and low occupancy states in serial crystallographic data

FEBS Open Bio, EarlyView.
This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill, Yelyzaveta Pulnova, Elke De Zitter, Helen M. Ginn, Briony A. Yorke   +4 more
wiley   +1 more source

Machine learning for improved density functional theory thermodynamics

Scientific Reports
The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations.
Sergei I. Simak, Erna K. Delczeg-Czirjak, Olle Eriksson   +2 more
doaj   +1 more source

Sudden anaerobization in Amphibacillus xylanus increases intracellular labile ferrous iron and inhibits cell growth

FEBS Open Bio, EarlyView.
Abruptly changing from aerobic to anaerobic conditions (sudden anaerobization) induced growth inhibition and a significant increase in intracellular labile ferrous iron in the aerotolerant anaerobe Amphibacillus xylanus. We found that free flavins mediate efficient electron transfer from NADH to ferric iron under anaerobic conditions, suggesting that ...
Shinya Kimata, Yoichi Sakai, Keisuke Tanaka, Etsuro Yoshimura, Ken Kitano, Morio Ishikawa, Tadahiro Nakamoto, Tsutomu Takayama, Hirofumi Inoue, Kaho Nomura, Tomonori Suzuki, Masataka Uchino, Akira Abe, Youichi Niimura   +13 more
wiley   +1 more source

Conference on the Applications of Density Functional Theory in Chemistry and Physics

, 2005
The 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT) scheduled Sept. 11-15 in Geneva will include plenary lectures, oral contributions, and posters "devoted to both fundamental and applied

core  

Cyclic azapeptide CD36 ligand attenuates cardiac injury and reduces long‐chain fatty acid accumulation after myocardial ischemia–reperfusion in mice

FEBS Open Bio, EarlyView.
In a murine model of myocardial ischemia and reperfusion (MI/R), the CD36 azapeptide ligand MPE‐298 reduces cardiac injury and transiently lowers left ventricular long‐chain fatty acids (LCFAs) accumulation 3 h after reperfusion, accompanied by a decrease of oxidative stress and inflammation‐associated genes' expression in the heart and adipose tissue.
Jade Gauvin, Naghme Radmannia, David N. Huynh, Liliane Ménard, Caroline Daneault, Maïté Veilleux, Ahsanullah Ahsanullah, André C. Carpentier, William D. Lubell, Matthieu Ruiz, Huy Ong, Sylvie Marleau, Simon‐Pierre Gravel   +12 more
wiley   +1 more source

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

Small RNA pathways in mammalian oocytes

FEBS Open Bio, EarlyView.
Three distinct small RNA pathways operate in mammalian oocytes: RNAi interference (RNAi), the microRNA (miRNA) pathway, and the PIWI‐associated RNA (piRNA) pathway. These pathways use small RNAs to guide sequence‐specific repression and contribute to oocyte biology by targeting genes and mobile elements or appear insignificant since different ...
Petr Svoboda, Josef Pasulka
wiley   +1 more source

Hyperactive ice‐binding proteins stabilize cell membranes and improve resistance to dehydration stress in Caenorhabditis elegans

FEBS Open Bio, EarlyView.
TisIBP8, a fungal‐derived hyperactive ice‐binding protein, helps Caenorhabditis elegans survive dehydration. It localizes near cell membranes, reduces cell damage, and helps maintain membrane structure during drying. These results suggest that ice‐binding proteins can protect cells from dehydration stress as well as freezing stress.
Daiki Shimose, Kotaro Ozaki, Ryohei Kuriyama, Yuka Ikemoto, Kazuhiro Mio, Yuji C. Sasaki, Tatsuya Arai, Sakae Tsuda, Yoichi Shinkai, Masahiro Kuramochi   +9 more
wiley   +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