Results 51 to 60 of about 430,808 (292)

A GPU-accelerated Direct-sum Boundary Integral Poisson-Boltzmann Solver [PDF]

, 2013
In this paper, we present a GPU-accelerated direct-sum boundary integral method to solve the linear Poisson-Boltzmann (PB) equation. In our method, a well-posed boundary integral formulation is used to ensure the fast convergence of Krylov subspace based
Geng, Weihua, Jacob, Ferosh
core   +1 more source

Structural biology of ferritin nanocages

FEBS Letters, EarlyView.
Ferritin is a conserved iron‐storage protein that sequesters iron as a ferric mineral core within a nanocage, protecting cells from oxidative damage and maintaining iron homeostasis. This review discusses ferritin biology, structure, and function, and highlights recent cryo‐EM studies revealing mechanisms of ferritinophagy, cellular iron uptake, and ...
Eloise Mastrangelo, Flavio Di Pisa
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

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

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

Transport in Molecular Junctions with Different Metallic Contacts

, 2006
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory.
Charles W. Bauschlicher, D. A. Papaconstantopoulos, J. Chen, J. P. Perdew, John W. Lawson, R. Landauer, R. Landauer, S. Datta   +7 more
core   +1 more source

A Comparative Study of the Structural Dynamics of Four Terminal Uridylyl Transferases. [PDF]

, 2017
African trypanosomiasis occurs in 36 countries in sub-Saharan Africa with 10,000 reported cases annually. No definitive remedy is currently available and if left untreated, the disease becomes fatal.
Amaro, Rommie E, Cheng, Kevin J, Demir, Özlem   +2 more
core   +1 more source

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

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