Efficient separation of He/CH4 mixture by functionalized graphenylene membranes: A theoretical study [0.03%]
功能化石墨烯亚胺膜高效分离氦甲烷混合气体的理论研究
Siamak Pakdel,Hamid Erfan-Niya,Jafar Azamat
Siamak Pakdel
In this work, we prepared two types of functionalized pore on pristine graphenylene membrane to study and compare the He/CH4 separation performance employing molecular dynamics (MD) simulation. The gas molecules transport through the membra...
Constructing conformational library for amyloid-β42 dimers as the smallest toxic oligomers using two CHARMM force fields [0.03%]
基于两个CHARMM力场构建最小的有毒寡聚体Aβ42二聚体的构象库
Maryam Haji Dehabadi,Rohoullah Firouzi
Maryam Haji Dehabadi
The study of amyloid-β (Aβ) dimers as the smallest toxic aggregates in the human brain suffering from Alzheimer's disease is of great interest. The structural characterization of the dimers, which is important to rationally design inhibit...
Molecular insights into the heterogeneous crystal growth of tetrahydrofuran hydrate: Kinetic and interfacial properties [0.03%]
四氢呋喃水合物非均相成核和生长的分子机理研究：动力学与界面性质
Farzane Ebrahimian,Kiana Peyvandi,Farshad Varaminian
Farzane Ebrahimian
The present work aimed to explore molecular insight into the tetrahydrofuran (THF) hydrate growth along its crystallographic face to consider the heterogeneous conditions. Molecular dynamic (MD) simulation results provided detailed dynamica...
CNT biodevices for early liver cancer diagnosis based on biomarkers detection- a promising platform [0.03%]
基于生物标志物检测的早期肝癌诊断CNT生物器件——一个有前景的平台技术
Aref Aasi,Erfan Aasi,Sadegh Mehdi Aghaei et al.
Aref Aasi et al.
Regarding the serious threat of liver cancer owing to the concealment and hard detection of liver tumors at an early stage, primary diagnosis becomes quite crucial to guarantee human health. So, in this work platinum-decorated single-walled...
Symmetric vs. asymmetric: Which one is the better molecular configuration for achieving robust NLO response? [0.03%]
对称与不对称：哪一种构型更有利于获得优良的非线性光学响应？
Shabbir Muhammad
Shabbir Muhammad
The current study reports a comparative investigation for the nonlinear optical (NLO) response for some symmetric and asymmetric molecular configurations. The designed compounds are featuring a similar 2,7-bis(phenyl ethynyl)cyclopentaacean...
Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study [0.03%]
基于DFT的金聚集体掺杂石墨炔(GY)的非凡非线性光学性质研究
Alvina Rasool,Saba Zahid,Nada Alfryyan et al.
Alvina Rasool et al.
The nonlinear optical (NLO) properties of gold (Au) doped graphyne (GY) complexes are the subject of this quantum mechanical investigation. Detailed profiling of GY@Aucenter, GY@Auside, GY@2Auabove,GY@2Auperpendicular, and GY@3Aucenter is a...
Investigation of the structural and dynamical properties of human uncoupling protein 2 through molecular dynamics simulations [0.03%]
通过分子动力学模拟研究人类解偶联蛋白2的结构和动态特性
Zobia Naz,Syed Tarique Moin
Zobia Naz
Uncoupling protein 2 (UCP2) is an integral membrane protein that belongs to the family of mitochondrial anion carrier proteins. The absence of human UCP2 structure, lack of understanding of Cl- ion transport mechanism in the UCP2 and the as...
Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2 [0.03%]
虚拟筛选和生物化学测定联合寻找SARS-CoV-2刺突蛋白与人血管紧张素转化酶2结合的抑制剂
Chanyoub Park,Changsun Eun
Chanyoub Park
Severe acute respiratory syndrome coronavirus (SARS-CoV-2) appeared as a new viral pathogen and caused the COVID-19 pandemic worldwide. Since the antiviral medicines effective for the treatment of COVID-19 are rare, it is necessary to ident...
How Epstein-Barr virus envelope glycoprotein gp350 tricks the CR2? A molecular dynamics study [0.03%]
Epstein-Barr病毒包膜糖蛋白gp350如何欺骗CR2？分子动力学研究
Elif Naz Bingöl,Ilgaz Taştekil,Cansu Yay et al.
Elif Naz Bingöl et al.
The connection of Epstein Barr virus (EBV) with diseases such as Burkitt Lymphoma, Hodgkin disease, multiple sclerosis, systemic lupus erythematosus and various B-cell lymphomas made EBV glycoproteins one of the most popular vaccine immunog...
A mutation increases the specificity to plant compounds in an insect chemosensory protein [0.03%]
一个突变增加了昆虫化学感觉蛋白对植物化合物的特异性
Angélica González-González,Osvaldo Yañez,Gabriel I Ballesteros et al.
Angélica González-González et al.
Host plant recognition are highly dependent on chemosensory perception, which involves chemosensory proteins (CSPs) that bind key chemical compounds the host plants. In this work, we hypothesize that two closely related aphid taxa, which di...