The computational density functional theory (DFT) investigating the CO gas adsorption on magnesium porphyrin nanorings (Mg4@PNR4) [0.03%]
计算密度泛函理论(DFT)研究CO气体在镁卟啉纳米环(Mg4@PNR4)上的吸附
Sattar Arshadi,Farnaz Behmagham,Qusay Husam Aziz et al.
Sattar Arshadi et al.
The decorated butadiyne-linked four porphyrin nanorings with four magnesium cations (Mg4@PNR4) represented a novel class of nanoscale molecules. This Mg4@PNR4 system could be considered as a high surface area with favorable chemical and phy...
Potential P-glycoprotein (P-gp) inhibitors from SuperDRUG2 database toward reversing multidrug resistance in cancer treatment: Database mining, molecular dynamics, and binding energy estimations [0.03%]
来自SuperDRUG2数据库的潜在P-糖蛋白(P-gp)抑制剂，用于逆转癌症治疗中的多药耐药性：数据挖掘、分子动力学和结合能估算
Khlood A A Abdeljawaad,Alaa H M Abdelrahman,Peter A Sidhom et al.
Khlood A A Abdeljawaad et al.
P-glycoprotein (P-gp) transporter is included in the failure of various carcinoma chemotherapeutics because of the multidrug resistance (MDR) phenomenon, in which the chemotherapeutic drugs are eliminated from target cells. Consequently, in...
DFT investigation of geometrical, vibrational, elastic, electronic, optical, and thermoelectric properties of aluminum pnictogens compounds [0.03%]
铝pnictogen化合物的几何，振动，弹性，电子，光学和热电性质的DFT研究
Pankaj Kumar,Debesh R Roy
Pankaj Kumar
The aim of this study is to investigate the geometrical, vibrational, elastic, electronic, optical, and thermoelectric characteristics of aluminum pnictides in monolayer square lattice and bilayer hexagonal phases (s- and h-AlX; X = N, P, A...
Targeting GPR52 for potential agonists for schizophrenia therapy: A computational drug discovery study [0.03%]
针对GPR52寻找潜在的治疗精神分裂症的激动剂：一个计算机药物发现研究
Selinay Demir,Güzin Tunca Alparslan
Selinay Demir
G Protein-Coupled Receptors (GPCRs) are one of the most attractive therapeutic targets due to their active role in different systems and disease types. The increasing three-dimensional structure information of GPCRs has made them interestin...
Exploring topological indices and entropy measures of phenylacetone monooxygenase by using Python coding [0.03%]
使用Python编程探索苯乙酮单加氧酶的拓扑指数和熵措施
Rashad Ismail,Rimsha Noreen,Muhammad Farhan Hanif et al.
Rashad Ismail et al.
Topological indices are essential for evaluating a compound's physicochemical characteristics. Computing the various topological indices of any molecular structure helps to comprehend their physical characteristics and they are also extreme...
DeepTree-AAPred: Binary tree-based deep learning model for anti-angiogenic peptides prediction [0.03%]
DeepTree-AAPred: 用于抗血管生成肽预测的二叉树深度学习模型
Fan Zhang,Jinfeng Li,Chun Fang
Fan Zhang
Anti-angiogenic peptides (AAPs) show important potential in tumor therapy by limiting the growth and metastasis of tumor cells. Accurate prediction of AAPs is of very positive significance for the therapeutic efficacy of tumors. The high co...
Exploring the structural and functional dynamics of trimeric and tetrameric states of influenza encoded PB1-F2 viroporin through molecular dynamics simulations [0.03%]
通过分子动力学模拟探索流感编码的PB1-F2病毒通道三聚体和四聚体状态的结构和功能动态特性
Sehrish Jamal,Syed Tarique Moin,Shozeb Haider
Sehrish Jamal
Influenza Viruses have always been a major health concern due to their highly contagious nature. The PB1-F2 viroporin encoded by the influenza A virus is known to be a pro-apoptotic protein involved in cell death induction of the host immun...
Drug likeliness, pharmacokinetics profiling and efficacy of Polyscias fulva bioactive compounds in the management of uterine fibroids; An integrative in silico and in vivo approach [0.03%]
Polyscias fulva 生物活性化合物在子宫肌瘤管理中的药物可能性、药代动力学特征和疗效；综合计算和体内方法研究
Kenedy Kiyimba,Lincoln Munyendo,Samuel Baker Obakiro et al.
Kenedy Kiyimba et al.
Polyscias fulva is traditionally used in Uganda for the management of Uterine fibroids (UF). However, there is paucity of data regarding its efficacy, biological targets and potential mechanisms of action hence prompting scientific validati...
Coupling effects of F-doping and Se-vacancies on SnSe2 as an anode for LIBs guided by first-principles calculations [0.03%]
第一性原理计算引导下的F掺杂和Se空位对SnSe2用作LIB阳极的耦合效应
Yanbing Liao,Zhiling Xu,Jiayi Guan et al.
Yanbing Liao et al.
SnSe2, as a anode material with a theoretical specific capacity of up to 813 mAh g-1 and a unique wide-spaced lamellar structure, has been regarded as a potential stock of anode for lithium-ion batteries. However, its inherent low electroni...
COVID-19 detection via isobutyric acid biomarker: A DFT computational study on beryllium-doped C60 fullerene [0.03%]
通过异丁酸生物标志物检测COVID-19：关于铍掺杂C60富勒烯的DFT计算研究
Stève-Jonathan Koyambo-Konzapa,Ali Oubella,Ali Altharawi et al.
Stève-Jonathan Koyambo-Konzapa et al.
The COVID-19 pandemic has underscored the urgent need for rapid, accurate, and non-invasive diagnostic methods. This study explores the potential of beryllium-doped C60 fullerene as a sensor for detecting COVID-19 via isobutyric acid (ISO-B...