Results 51 to 60 of about 220,384 (307)

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

Molecular electrostatic potential of a–e.

, 2014
Molecular electrostatic potential of a–e.
Xiao-Hui Xiong (534993), Fang-Shi Li (534994), Yuan-Yuan Liu (467757), Yi Li (1144), Xue-Jun Chen (296437)   +4 more
core   +1 more source

A STUDY OF QUANTUM ISOTOPIC SIEVING THORUGH CARBON NANOTUBES [PDF]

, 2013
The theory of molecular sieving has long been a subject of importance because of its widespread technological applications .Classical molecular sieving mainly de- pends on the size and shape of the guest molecules and the size of the host solid.
Dasgupta, Devagnik
core   +1 more source

A Cutoff-based Method with Charge-distribution-data Driven Pair Potentials for Efficiently Estimating Electrostatic Interactions in Molecular System

, 2023
We introduce a simple cutoff-based method for precise electrostatic energy calculations in molecular dynamics (MD) simulations of point particle systems.
Kei, Moritsugu, Yoshifumi, Fukunishi, Junichi, Higo, Ikuo, Fukuda   +3 more
core   +1 more source

ELECTROSTATICS IN COMPUTER-AIDED DRUG DESIGN

TASK Quarterly, 1998
Hydrogen bonds and charge-charge interactions, determined by molecular electrostatics, play essential role in biopolymer-ligand associations. Accordingly, electrostatics is crucial in the qualitative and quantitative characterisation of the binding of ...
GABOR NARAY-SZABO, PETER MATYUS
doaj  

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

Mapping the molecular electrostatic potential of fullerene [PDF]

Egyptian Journal of Chemistry, 2019
Fullerene (C60) as well as fullerene based systems show unique properties dedicating them for many applications. Accordingly, the present work carried out to study the molecular electrostatic potential ESP of C60. C60 and their decorated ZnO and OZn interacted with halides as XOZn where X is the halides F; Cl and Br respectively. The studied structures
openaire   +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

Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar.
Said Daoui, Emine Berrin Çınar, Fouad El Kalai, Rafik Saddik, Necmi Dege, Khalid Karrouchi, Noureddine Benchat   +6 more
doaj   +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