Design of new thiophene-based hole transport materials for high-efficiency perovskite solar cells: A DFT study and Monte Carlo simulations [0.03%]
基于硫醚的新空穴传输材料的设计用于高效钙钛矿太阳能电池：DFT研究与蒙特卡洛模拟
Mohamed Adadi,Khalid Said,Rahma El Mouhi et al.
Mohamed Adadi et al.
Thiophene-based hole-transporting materials have attracted a great deal of interest recently due to their improved performance. To explore the impact of substituting diphenylamine with triphenylamine, as well as introducing thiophene deriva...
Mechanistic insights into carbon dot-aceclofenac interactions: An experimental and theoretical approach [0.03%]
碳点与醋氯酚相互作用的机制见解：实验和理论研究
Karthik Krishnasamy,Thangavel Subramani
Karthik Krishnasamy
In this study, carbon dots (CDs) were synthesized from Tribulus terrestris leaves (TTLF) through a greener, chemical-free method, underscoring environmental sustainability and their biocompatibility. Aceclofenac (ACE), a widely used nonster...
Molecular engineering of phenoxazine-based sensitizers: DFT/TDDFT study of the effects of auxiliary acceptors on improving the efficiency of DSSCs [0.03%]
基于菲啶染料敏化剂分子工程的密度泛函理论研究及辅助受主团改善dssc效率的影响分析
Omar Britel,Asmae Fitri,Yassir Sekkat et al.
Omar Britel et al.
In this work, a series of seven organic dyes (POZ2-1 to POZ2-7) with D-A-π-A structure were proposed by chemically modifying the synthesized D-π-A organic dye POZ2 (reference dye) to evaluate the effects of different introduced auxiliary ...
Theoretical insights into the application of petal Graphyne monolayer as a promising sensor for propylene oxide [0.03%]
花瓣形图炔单层在环氧丙烷传感器中的潜在应用及理论见解
Qamar Abuhassan,Kamel A Saleh,O S Waleed et al.
Qamar Abuhassan et al.
Detecting Propylene Oxide (PO) efficiently remains a key challenge in gas sensing technology. To address this, advanced computational analyses were performed to assess the sensing behavior of Petal-Graphyne (PLG). The adsorption energy, est...
Atomistic simulations identify the Tetrandrine as potent anti-malarial drug candidate against Plasmodium falciparum targeting Heme Detoxification Protein (HDP) [0.03%]
原子模拟鉴定蝙蝠葛苏碱作为针对疟原虫血红素解毒蛋白(HDP)的高效抗疟疾药物候选物
Khair Bux,Urooj Abbasi,Khwaja Ali Hasan et al.
Khair Bux et al.
Malaria is a significant global health threat, with Plasmodium falciparum identified as the most pathogenic species. The pathogen also contributes to elevated mortality and morbidity rates, especially in sub-Saharan Africa. On the other han...
Integrative structure-based approach for phytocompound-based dual therapeutics targeting Alzheimer's and Parkinson's disease [0.03%]
基于结构的植物化合物双靶向药物发现综合方法对抗阿尔茨海默症和帕金森病的研究
Md Mehedi Hasan Pulok,Fahmida Akter,Md Tahsinul Islam et al.
Md Mehedi Hasan Pulok et al.
Neurodegenerative diseases like Alzheimer's and Parkinson's are growing global health concerns with limited treatment options. In this study, we explored four natural compounds-Baicalein, Vincarubine, Rutin, and Luteolin-for their potential...
Theoretical study on the effects of ligand on the ligand-protected gold nanoclusters [0.03%]
配体对金纳米团簇保护作用的理论研究
Peng Shao,Rong Rong Xia,Hong-Bo Sun et al.
Peng Shao et al.
Ligand-protected gold nanoclusters have emerged as important functional nanomaterials, yet the rational selection of optimal stabilizing ligands remains challenging. This study systematically investigates 11 representative ligands (thiolate...
Uniqueness of CETP in transferring neutral lipids: A comparative study on lipid-carrying/binding proteins [0.03%]
CETP在转运中性脂质方面的独特作用：脂蛋白携带/结合蛋白质的比较研究
Prasanna D Revanasiddappa,Sanjib Senapati,Bharathi Manjunath
Prasanna D Revanasiddappa
Cholesteryl ester transfer protein (CETP) plays a central role in plasma lipid transport, facilitating the exchange of neutral lipids, such as cholesteryl esters and triglycerides, between lipoproteins. Despite the existence of several lipi...
Computational profiling of vernomenin from Vernonia amygdalina via network pharmacology and molecular modeling: a preliminary assessment for fever targeting [0.03%]
基于网络药理学和分子建模的vernomenin计算分析及针对发热作用的初步评估研究
Xiong Li,Renli Xu,Nianyin Lv et al.
Xiong Li et al.
This study aimed to computationally evaluate the anti-fever potential of vernomenin from Vernonia amygdalina and its interactions with critical molecular targets. Network pharmacology was employed to screen bioactive compounds and identify ...
In silico investigation of complexes formed between chemical UV filters and cyclodextrins in water [0.03%]
化学UV滤剂与环糊精在水中的包合物的计算机模拟研究
Grigorios Megariotis,Georgios Mikaelian,Haralambos Sarimveis
Grigorios Megariotis
UV filter - cyclodextrin complexes are investigated in silico in an aqueous environment using all-atom molecular dynamics simulations in the isothermal-isobaric statistical ensemble. The UV filters considered herein are octocrylene and avob...