Results 71 to 80 of about 1,337,527 (315)

Microstructure‐ionisation potential relationship analysis for understanding the molecular ionisation difference of natural esters during the impulse discharge via DFT calculation

High Voltage
Understanding the impulse discharge behaviour of natural ester (NE) is crucial for its safe application in high‐voltage transformers. The ionisation potential (IP) of triglycerides plays a significant role in the process of molecular ionisation during ...
Jingwen Zhang, Jian Hao, Wenyu Ye, Junyi Zhang, Ruijin Liao   +4 more
doaj   +1 more source

Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)

Ingeniería y Ciencia, 2014
In this paper using Density Functional Theory (DFT), the principal carbon allotropic crystalline structures (Diamond, graphite, nanotube y fullerene - C60) were simulated.
Juan Manuel Gonzalez Carmona, Carolina Ortega Portilla, Christian Barbosa, Alexander Ruden Muñoz, Federico Sequeda Osorio   +4 more
doaj   +1 more source

Transferrin receptor 1‐mediated iron uptake supports thermogenic activation in human cervical‐derived adipocytes

FEBS Letters, EarlyView.
In this study, we found that human cervical‐derived adipocytes maintain intracellular iron level by regulating the expression of iron transport‐related proteins during adrenergic stimulation. Melanotransferrin is predicted to interact with transferrin receptor 1 based on in silico analysis.
Rahaf Alrifai, Mizuki Seo, Gyath Karadsheh, Fachrur Rizal Mahendra, Máté Á Demény, Ferenc Győry, János András Mótyán, László Fésüs, Endre Kristóf, Rini Arianti   +9 more
wiley   +1 more source

Reconciling alternate methods for the determination of charge distributions: A probabilistic approach to high-dimensional least-squares approximations [PDF]

, 2010
We propose extensions and improvements of the statistical analysis of distributed multipoles (SADM) algorithm put forth by Chipot et al. in [6] for the derivation of distributed atomic multipoles from the quantum-mechanical electrostatic potential.
Champagnat, Nicolas, Chipot, Christophe, Faou, Erwan   +2 more
core   +6 more sources

The planar cell polarity protein Vangl2 interacts with the PDZ‐domains of Scribble but not with a unique PDZ‐like domain in Inturned

FEBS Letters, EarlyView.
Structural and biochemical characterisations show that the planar cell polarity (PCP) protein Inturned harbours a unique PDZ‐like domain that does not bind canonical PDZ‐binding motifs (PBMs) like that of another PCP protein Vangl2. In contrast, the apical‐basal polarity protein Scribble contains four PDZ domains that bind Vangl2, but one PDZ domain ...
Stephan Wilmes, Jan Brysch, Carmen Gelze, Lilli Meier, Daniel Kümmel   +4 more
wiley   +1 more source

In Situ X‐Ray Techniques Unraveling Charge Distribution Induced by Halogen Bonds in Solvates of an Iodo‐Substituted Squaraine Dye

Advanced Science
The importance of halogen bonds (XBs) in the regulation of material properties through a variation in the electrostatic potential of the halogen atom is not attracted much attention.
Xiaoyu Ye, Jonathan Gutenthaler‐Tietze, Ruoxuan Wu, Guomin Xia, Shidang Xu, Bin Liu, Yi‐Hung Chen, Konstantin Karaghiosoff   +7 more
doaj   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments

Energies, 2020
Capillary condensation phenomena are important in various technological and environmental processes. Using molecular simulations, we study the confined phase behavior of fluids relevant to carbon sequestration and shale gas production.
Filip Simeski, Arnout M. P. Boelens, Matthias Ihme   +2 more
doaj   +1 more source

A methionine‐lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase

FEBS Letters, EarlyView.
This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel, Carl P. O. Helmer, Shani Zev, Ronja Driller, Emily Buhr, Markus Reinbold, Renana Schwartz, Gabriel Foley, Mikael Boden, Daniel Garbe, Gerhard Schenk, Dan Thomas Major, Bernhard Loll, Thomas Brück   +13 more
wiley   +1 more source

Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol

Results in Chemistry, 2023
Pyrogallol (1, 2, 3-trihydroxybenzene) was studied by computational study analysis using density functional theory (DFT), B3LYP method using 6-311++G (d, p) as basis set.
M. Amin Mir, Farah Manzer Manhas, Kim Andrews, Syed M Hasnain, Abid Iqbal, Shama Sehar, Adnan Younis   +6 more
doaj   +1 more source