نتایج جستجو برای: رهیافت gga
تعداد نتایج: 7106 فیلتر نتایج به سال:
BACKGROUND Increasing evidence has revealed that humid heat stress (HHS) causes considerable damage to human health. The cardiovascular system has been suggested to be the primary target of heat stress, which results in serious cardiovascular diseases. However, there is still a lack of effective approaches for the prevention and treatment of cardiovascular diseases induced by HHS. OBJECTIVE H...
Direct gastric mucosal cell damage mediated by nonsteroidal anti-inflammatory drugs (NSAIDs) is involved in the formation of NSAID-induced gastric lesions. We recently suggested that this direct cytotoxicity of NSAIDs is caused by their membrane-permeabilization activity. Geranylgeranylacetone (GGA), a clinically used antiulcer drug, can protect gastric mucosa against lesion formation mediated ...
جذب تک لایه h-BN بر روی نانولایه WS2 در چارچوب نظریه تابع چگالی و با استفاده از کد محاسباتی کوانتوم اسپرسو بررسی شده است. محاسبات با تابع های تبادلی-همبستگی شامل LDA،GGA و با استفاده از دو رهیافت نیمهتجربی و ابتدا به ساکن با به کارگیری تابعهای DFT-D2، vdW-DF2و vdW-DF2B86R صورت گرفته تا کارایی تابعهای مختلف برای پیشبینی انرژی جذب، مکانیسم جذب و فاصله جذب بین دو لایه h-BN و WS2 بررسی شوند. به...
The exact nature of the hole traps reported deep in the band gap of Cu(2)O has been a topic of vigorous debate, with copper vacancies and oxygen interstitials both having been proposed as the relevant defects. In this article, the electronic structure of acceptor-forming defects in Cu(2)O, namely, copper vacancies and oxygen interstitials, is investigated using generalized gradient approximatio...
Gga proteins represent a newly recognized, evolutionarily conserved protein family with homology to the "ear" domain of the clathrin adaptor AP-1 gamma subunit. Yeast cells contain two Gga proteins, Gga1p and Gga2p, that have been proposed to act in transport between the trans-Golgi network and endosomes. Here we provide genetic and physical evidence that yeast Gga proteins function in trans-Go...
We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of 'beyond graphene' compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results a...
An ab-initio calculation based on full potential linearised augmented plane wave method of density functional theory (DFT) within the localised density approximation (LDA), generalised gradient approximation (GGA) and modified Becke-Johnson (mBJ) for exchange correlation potential is performed to investigate the structural, phase transition and electronic structure of Zinc Sulfide (ZnS). A comp...
The exchange-correlation functionals of the generalized gradient approximation GGA are still the most used for the calculations of the geometry and electronic structure of solids. The PBE functional J. P. Perdew et al., Phys. Rev. Lett. 77, 3865 1996 , the most common of them, provides excellent results in many cases. However, very recently other GGA functionals have been proposed and compete i...
The high mobility group box 1 (HMGB1) protein plays an important role in myocardial ischemia and reperfusion (I/R) injury. Geranylgeranylacetone (GGA), a heat shock protein 72 inducer, has been reported to reduce myocardial I/R injury. The aim of this study was to investigate the cardioprotective mechanism of GGA during myocardial I/R injury in rats. Anesthetized male rats were treated once wit...
Marek's disease (MD) is a highly contagious viral neoplastic disease caused by Marek's disease virus (MDV), which can lead to huge economic losses in the poultry industry. Recently, microRNAs (miRNAs) have been found in various cancers and tumors. In recent years, 994 mature miRNAs have been identified through deep sequencing in chickens, but only a few miRNAs have been investigated further in ...
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