Results 141 to 150 of about 379,037 (236)

Chemical Inhibition of Pyocyanin Biosynthesis Attenuates Virulence of Pseudomonas aeruginosa

Angewandte Chemie, EarlyView.
Anti‐virulence strategies disarm pathogens rather than killing them directly. A β‐lactone reduces pyocyanin production without affecting growth. Chemical proteomics identified PqsC as the primary target via binding to Cys129. Crystallography revealed the binding mode, and SAR yielded a chloroacetamide inhibitor with improved enzymatic potency and anti ...
Wei Ding, Sebastian R. Borgert, Wulf Blankenfeldt, Stephan A. Sieber   +3 more
wiley   +2 more sources

Visible-Light-Promoted O-Glycosylation Mediated by Halogen Bonding of Selenoglycosides to the Diphenyliodonium Ion. [PDF]

Org Lett
Pradeep V, Mimi A, Descoubes M, Valenzuela EA, Lee S, Milet A, Ragains JR.   +6 more
europepmc   +1 more source

Deep Learning–Based Extraction of Promising Material Groups and Common Features from High‐Dimensional Data: A Case of Optical Spectra of Inorganic Crystals

Advanced Intelligent Discovery, EarlyView.
We report a novel interpretation method for deep learning models based on feature extraction and clustering. Applying this method to an atomistic line graph neural network (ALIGNN) model trained on optical absorption spectra of 2,681 inorganic compounds obtained from first‐principles calculations, we successfully identify key factors underlying ...
Akira Takahashi, Yu Kumagai, Arata Takamatsu, Fumiyasu Oba   +3 more
wiley   +1 more source

Supramolecular Enforcement of Planar Tetracoordinate Halides

Angewandte Chemie, EarlyView.
A calix[4]pyrrolato‐indium scaffold preorganizes Li4 pockets that trap Cl−, Br−, and I− in strongly flattened to square‐planar tetracoordinate environments. Computations reveal low planarization energies for the heavier halides, while crystallography shows that their geometry is readily modulated by subtle supramolecular and packing effects ...
Jie Zhang, Avijit Maiti, Lutz Greb
wiley   +2 more sources

Methyllithium and Its Oligomers as Lewis Bases for Hydrogen and Halogen Bonding. [PDF]

Chemphyschem
Jia Z, Li Q, Scheiner S.
europepmc   +1 more source

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Tunable Raman Scattering of Fe(II) Coordination Networks With Magnetic Fields

Angewandte Chemie, EarlyView.
Four heavy Hg(II) coordination networks with paramagnetic Fe(II) sites reveal strong and halogen‐tunable low‐frequency (LF) sub‐terahertz phonons and field‐dependent magnetic transitions. LF phonon spectroscopy and Raman magnetospectroscopy are powerful probes of structure, low‐energy vibration, zero‐field splitting, and spin–phonon coupling supported ...
Guanping Li, Olaf Stefanczyk, Joseph M. Flitcroft, Jonathan M. Skelton, William T. Morrillo, Meagan Oakley, Lulu Xiong, Koji Nakabayashi, Dmitry Smirnov, Komalavalli Thirunavukkuarasu, Mykhaylo Ozerov, Shin‐ichi Ohkoshi, Nicholas F. Chilton   +12 more
wiley   +2 more sources

Redox activation of halogen-bonding catalysts for organic synthesis. [PDF]

Chem Sci
Groni S, Akbaba S, Otgonbayar U, Forté J, Huber SM, Kasemthaveechok S, Schöllhorn B, Fave C.   +7 more
europepmc   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

Methane Activation by B5+ Toward a CB5H2+ Isomer Containing a Planar Tetracoordinate Carbon Atom

Angewandte Chemie, EarlyView.
Methane activation by B5+ yields CB5H2+ through H2 elimination. Electronic‐structure calculations connect the nascent dehydrogenation product to a low‐lying isomer containing a planar tetracoordinate carbon atom. ABSTRACT Planar tetracoordinate carbon (ptC) motifs have been identified predominantly in the global‐minimum structures of gas‐phase clusters
Qin‐Wei Zhang, Qiang Chen, Fernando Murillo, Filiberto Ortíz‐Chi, Rui‐Nan Yuan, Fernando Martínez‐Villarino, Aura Gómez‐Heredia, Hong Niu, Rui Wei, Jiao‐Jiao Chen, Yan‐Bo Wu, Gabriel Merino   +11 more
wiley   +2 more sources