Results 111 to 120 of about 59,986 (298)

Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations.

PLoS ONE
In this work, chiral molecular descriptors were defined using 2 distinct approaches: (1) scalar triple products of vectorial molecular properties, and (2) descriptors that attempt to quantify the amount of twist in the overall molecular shape.
Jordy Peeters, Pieter De Gauquier, Fardine Ameli, Yvan Vander Heyden, Debby Mangelings, Kenno Vanommeslaeghe   +5 more
doaj   +1 more source

TARGETED SEARCH OF SUBSTANCES AMONG A NUMBER OF 3 - ARYL (ARALKYL) XANTHINE DERIVATIVES HAVING ANTIRADICAL ACTIVITY WITH REGARD TO SUPEROXIDE RADICALS

Medična Informatika ta Inženerìâ, 2016
The aim of the research was to study the basic descriptors of frontier molecular orbitals of 3- aryl (aralkyl) xanthine using semi-empirical quantum- chemical methods and substantiate their impact on the manifestation of anti-radical activity ...
V. P. Ryzhenko, O. A. Ryzhov, S. V. Levich, I. F. Belenichev, К. V. Aleksandrova   +4 more
doaj   +1 more source

Molecular descriptors used in the QSAR models.

, 2014
Molecular descriptors used in the QSAR models.
Sungkyu Park (544757), Ulf Göransson (544759), Adam A. Strömstedt (544758)   +2 more
core   +1 more source

Computer Aided Aroma Design. I. Molecular knowledge framework [PDF]

, 2008
Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Nacef, Salif, Joulia, Xavier, Korichi, Mourad, Floquet, Pascal, Gerbaud, Vincent, Meniai, A.-Hassan   +5 more
core   +1 more source

The ubiquitin ligase RNF115 is required for the clearance of damaged lysosomes

FEBS Letters, EarlyView.
Upon lysosomal rupture, an E3 ubiquitin ligase RNF115 translocates from the cytosol to the damaged lysosomal membrane. Moreover, RNF115 depletion impairs the clearance of damaged lysosomes, identifying it as a key regulator of lysosomal quality control.
Sae Nakanaga, Toshiki Takahashi, Akiko Kuma, Hiroyuki Kawahara   +3 more
wiley   +1 more source

Organizing the interface—Plasma membrane architecture and receptor dynamics in virus‐cell interactions

FEBS Letters, EarlyView.
Plasma membranes contain dynamic nanoscale domains that organize lipids and receptors. Because viruses operate at similar scales, this architecture shapes early infection steps, including attachment, receptor engagement, and entry. Using influenza A virus and HIV‐1 as examples, we highlight how receptor nanoclusters, multivalent glycan interactions ...
Jan Schlegel, Christian Sieben
wiley   +1 more source

Machine learning approach to topological graph descriptors of graphene nanoribbons

Frontiers in Chemistry
Bottom-up syntheses of graphene nanoribbons have gathered considerable research interest because of their electronic properties and quantum behaviors which enhance their significance in nanotechnology.
K. Jyothish, S. Roy, Chandra Sekar Ponnusamy, K. B. Gayathri, J. Sahaya Vijay, Tony Augustine   +5 more
doaj   +1 more source

Molecular Descriptors (Transform Descriptors) and Reactivity Prediction: Is it Possible?

, 2021
Introduction to a novel methodology for the prediction of chemical reactivity. Though under development, the methodology presented allows an easy understanding on how predictions in organic synthetic chemistry operate.
openaire   +1 more source

Epigenetic blind spots – the role of DNA methylation dynamics in stem cell‐based models of embryogenesis

FEBS Letters, EarlyView.
Embryo‐like structures (stembryos) are an innovative tool, but they are hindered by experimental variability and limited developmental potential. DNA methylation is crucial for mammalian development, but its status in stembryo models is poorly characterized.
Sara Canil, Anna Corrà, Annalisa Scapolatiello, Chengxiang Qiu, Gianluca Amadei   +4 more
wiley   +1 more source

pH‐mediated activation of the lysosomal arginine sensor SLC38A9

FEBS Letters, EarlyView.
Cells monitor nutrient levels via the lysosomal transporter SLC38A9 to activate the mechanistic target of rapamycin complex 1 (mTORC1). This study reveals that SLC38A9 function is regulated by pH. We identified histidine 544 as a critical pH sensor that undergoes conformational changes to control amino acid efflux from lysosomes; therefore, it ...
Xuelang Mu, Ampon Sae Her, Tamir Gonen
wiley   +1 more source