Borophene based quasi planar nanocluster for ethanol, isobutanol, and acetone sensing: A first principle study [0.03%]
基于石墨烯的类平面纳米簇在乙醇、异丁醇和丙酮检测中的第一性原理研究
Nima Ajalli,Forough Rezaie,Saeedeh Kamalinahad et al.
Nima Ajalli et al.
In this study, the need for efficient detection of volatile organic compounds (VOCs) in environmental monitoring, industrial safety, is addressed by investigating borophene-based B36 nanoclusters as gas sensors. Density functional theory (D...
Nanoring interactions with bio-relevant molecule: A quantum chemical approach to C18 and B9N9 systems [0.03%]
纳米环与生物相关分子的相互作用：C18和B9N9系统的量子化学方法研究
A K Vishwkarma,T Yadav,E Shakerzadeh et al.
A K Vishwkarma et al.
This study investigates the interaction of a synthetic bio-relevant molecule with C18 and B9N9 nanorings, exploring their potential applications in sensing and drug delivery. Employing Density Functional Theory (DFT) at the ωB97XD level wi...
Molecular dynamics simulations to decipher the hotspots at the allosteric site of human 5-lipoxygenase [0.03%]
基于人类5-脂氧合酶分子动力学模拟的别构位点热点解码研究
Sahanawaz Parvez,Kallepalli Sarala Bhavani,Chandaluri Chanchayya Gupta et al.
Sahanawaz Parvez et al.
Human 5-lipoxygenase (LOX) is a non-heme, Fe-containing LOX which catalyses the conversion of arachidonic acid (AA) to leukotriene A4 (LTA4). LTA4 is subsequently converted to cysteinyl-LTs and LTB4 that cause bronchoconstriction and act as...
On the steroids extracted from soft corals against the NS3/4A protease of hepatitis C virus [0.03%]
从软珊瑚中提取的类固醇对丙型肝炎病毒NS3/4A蛋白酶的作用
Duy Phuong Nguyen,Ha Xuan Nguyen,Hue Van Nguyen et al.
Duy Phuong Nguyen et al.
The Hepatitis C virus (HCV) causes a variety of liver diseases, making it a global health issue that affects millions of people in the world. The NS3/4A protease has been considered a common target for anti-HCV treatments using direct-actin...
Molecular interaction profiling and binding dynamics of Cinnamomum zeylanicum phytochemicals with human pancreatic amylase [0.03%]
肉桂化合物与人类胰淀粉酶分子作用及结合动力学研究
Vyshnavi Vishwanadham Rao,Koppala Narayanappa Shanti
Vyshnavi Vishwanadham Rao
Diabetes mellitus, characterized by persistent hyperglycemia, remains a critical global health challenge. Inhibition of human pancreatic alpha-amylase, a key enzyme catalyzing carbohydrate digestion, is a promising approach to manage postpr...
Exploring the drug delivery capabilities of Nb2C MXene functionalized with oxygen and fluorine: A DFT study [0.03%]
基于DFT的氧氟改性的Nb₂C MXene药物输送能力研究
Mahmoud A S Sakr,Hazem Abdelsalam,Nahed H Teleb et al.
Mahmoud A S Sakr et al.
MXenes quantum dots (QDs), including Nb2C, Nb2CO2, and Nb2CF2, are emerging materials with exceptional structural, electronic, and optical properties, making them highly suitable for biomedical applications. This study investigates the stru...
Structural characterization of codon 129 polymorphism in prion peptide segments (PrP127-132) using the Markov State Models [0.03%]
马尔可夫状态模型在人prion肽段（PrP127-132）密码子129多态性结构特征研究中的应用
Wycliffe Omwansu,Robinson Musembi,Solomon Derese
Wycliffe Omwansu
The human prion protein gene (PRNP) consists of two common alleles that encode either methionine or valine residues at codon 129. Polymorphism at codon 129 of the prion protein (PRNP) gene is closely associated with genetic variations and s...
A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries [0.03%]
一种新的二维碳基单层材料.irida-石墨烯作为镁离子电池的负极材料
Maher Ali Rusho,Abdulrahman T Ahmed,Ahmed Salman Jasim et al.
Maher Ali Rusho et al.
The DFT was employed to assess the ion-storage capability of an irida-graphene monolayer (IGM) in Mg-ion batteries (MIBs). The IGM had a mechanically stable structure. The IGM also exhibited great conductance based on the DOS calculations. ...
Unraveling the molecular mechanism of temperature-induced destabilization in the PqsE-RhlR complex of Pseudomonas aeruginosa at mammalian body temperature through classical molecular dynamics and metadynamics [0.03%]
通过经典分子动力学和元动态学解析温度诱导的铜绿假单胞菌PqsE-RhlR复合物在哺乳动物体温下的不稳定性分子机制
Meryam Magri,Rachid Eljaoudi,Lahcen Belyamani et al.
Meryam Magri et al.
PqsE and RhlR, key regulators of the Pseudomonas aeruginosa quorum sensing (QS) system, form a hetero-tetrameric complex essential for controlling the expression of virulence factors such as pyocyanin. The interaction between the PqsE homod...
Designing of new trans-stilbene derivative: An entry barrier of Zika virus in host cell [0.03%]
新型反式茋衍生物的设计：阻断寨卡病毒进入宿主细胞的通道
Pawan,Sonia Devi
Pawan
A large population in the world lives in tropical and subtropical regions, showing a high risk of Zika viral infection which leads to a situation of global health emergency and demands extensive research to create effective antiviral medici...