Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations [0.03%]
采用分子动力学模拟研究双层膜上的脂质异质性
Nandan Kumar,G Narahari Sastry
Nandan Kumar
Human cell membranes consist of various lipids that are essential for their structure and function. It typically comprises phosphatidylcholine (POPC), phosphatidylethanolamine (POPE), phosphatidylserine (POPS), sphingomyelin (PSM), and chol...
Evaluation of anti-cancer and anti-covid-19 properties of cationic pentapeptide Glu-Gln-Arg-Pro-Arg, from rice bran protein and its d-isomer analogs through molecular docking simulations [0.03%]
通过分子对接模拟评估来源于稻米谷蛋白的五肽Glu-Gln-Arg-Pro-Arg及其D型异构体类似物的抗癌和抗新冠性质
Oktay K Gasymov,Sefa Celik,Gulshen Agaeva et al.
Oktay K Gasymov et al.
Bioactive peptides derived from food proteins are becoming increasingly popular due to the growing awareness of their health-promoting properties. The structure and mechanism of anti-cancer action of pentapeptide Glu-Gln-Arg-Pro-Arg (EQRPR)...
Structure-based study of immune receptors as eligible binding targets of coronavirus SARS-CoV-2 spike protein [0.03%]
基于结构的冠状病毒SARS-CoV-2刺突蛋白免疫受体结合靶标研究
Saeed Mobini,Milad Chizari,Ladan Mafakher et al.
Saeed Mobini et al.
One of the most important challenges in the battle against contagious SARS-CoV-2 is subtle identification of the virus pathogenesis. The broad range of COVID-19 clinical manifestations may indicate diversity of virus-host cells. Amongst key...
Reproduction of macroscopic properties of unsaturated triacylglycerides using a modified NERD force field [0.03%]
采用改进的NERD力场重现不饱和三酰基甘油物理性质
Robert J Cordina,Beccy Smith,Tell Tuttle
Robert J Cordina
Unsaturated triacylglycerides are found in many commonly consumed foods, such as cooking oils, nuts and chocolate. There are however very few publications on Molecular Dynamics simulations of such molecules, and, to the best of our knowledg...
Sorption studies of sulfadimethoxine and tetracycline molecules on β-antimonene nanotube - A first-principles insight [0.03%]
β-锑烯纳米管的吸附研究：磺胺二甲氧嘧啶和四环素分子的第一性原理视角
V Nagarajan,R Chandiramouli
V Nagarajan
We ascertained the structural firmness of β-antimonene nanotube and studied the adsorption behaviour of sulfadimethoxine (SM) and tetracycline (TC) molecules on the base substrate using density functional theory (DFT) with B86LYP-D3 level ...
Elham Sookhaki,Mansoor Namazian
Elham Sookhaki
Thermodynamic quantities of some iodinated compounds have been studied by means of ab initio and density functional theory calculations. Since there are some limitations for heavy elements in the fifth row of periodic table such as the iodi...
Transcription factor NF-κB as target for SARS-CoV-2 drug discovery efforts using inflammation-based QSAR screening model [0.03%]
基于炎症的QSAR筛选模型在SARS-CoV-2药物研发中靶向转录因子NF-κB
Tarek Kanan,Duaa Kanan,Ebrahim Jaafar Al Shardoub et al.
Tarek Kanan et al.
NF-κB is a central regulator of immunity and inflammation. It is suggested that the inflammatory response mediated by SARS-CoV-2 is predominated by NF-κB activation. Thus, NF-κB inhibition is considered a potential therapeutic strategy f...
Disulfide-stapled design of α-helical bundles to target the trimer-of-hairpins motif of human respiratory syncytial virus fusion protein [0.03%]
用于靶向人呼吸道合胞病毒融合蛋白三聚体发夹模体的α-螺旋束类双硫链环设计
Xinrong Zhuang,Xuefeng Shen,Wensi Niu et al.
Xinrong Zhuang et al.
Human respiratory syncytial virus (RSV) is the major cause of acute lower respiratory tract infections worldwide in infants and young children. The RSV F glycoprotein is a class I fusion protein that mediates viral entry into host cells and...
Computational investigation of FDA approved drugs as selective PARP-1 inhibitors by targeting BRCT domain for cancer therapy [0.03%]
计算研究美国食品药品监督管理局批准药物作为选择性PARP-1抑制剂以用于癌症治疗
Chandan Kumar,P T V Lakshmi,Annamalai Arunachalam
Chandan Kumar
Poly(ADP-ribose) polymerase-1 is a promising target for the treatment of cancer due to its involvement in base excision repair pathways for repairing DNA single-strand breaks. However, available PARP-1 inhibitors target a highly conserved P...
Atomic perspective revealing for combustion evolution of nitromethane/nano-aluminum hydride composite [0.03%]
原子视角揭示硝基甲烷/纳米铝氢化物复合材料燃烧演化规律
Xin-Ke Wang,Ying Zhao,Feng-Qi Zhao et al.
Xin-Ke Wang et al.
Adding aluminum hydride (AlH3) into energetic materials (EMs) can improve their combustion and energy performance effectively. However, the potential mechanism of AlH3 on EMs is still unclear. Based on the ReaxFF-lg method, the thermal deco...