Unambiguous Polaron and bipolaron localization in the novel conducting polymer poly(durentetraoxidithiophene) (PDTODT) through electronic structure calculations [0.03%]
通过电子结构计算在新型导电聚合物聚（二氧噻吩）(PDTODT)中明确极化子和双极化子的定域性
Claudia Torres,Bernardo A Frontana-Uribe,Joaquín Barroso-Flores
Claudia Torres
Polaron formation in different architectures of durentetraoxidithiophene (DTODT) oligomers was assessed using density functional theory (DFT) calculations at the ωB97XD/6-311G(d,p) level of theory. Oligomers with n = 2-6 structural repetit...
Integrative network pharmacology and molecular simulations reveal the Anti-DKD potential of Pedalium murex phytocompounds via TNF-α and NF-κB inhibition [0.03%]
整合网络药理学和分子模拟揭示了Pedalium murex植物化合物通过抑制TNF-α和NF-κB发挥抗DKD潜力
Soumik Das,Devi Rajeswari V
Soumik Das
Diabetic kidney disease (DKD) is a major contributor to chronic kidney failure and is closely associated with inflammatory pathways, particularly those involving TNF-α and NF-κB. In this study, phytocompounds from Pedalium murex were comp...
Structure-based identification of GIRK2-PIP2 modulators: Integrative docking, MM-GBSA, ADMET, and molecular dynamics study [0.03%]
基于结构的GIRK2-PIP2调节剂鉴定：集成对接、MM-GBSA、ADMET和分子动力学研究
Danko Jeremic,Lydia Jiménez-Díaz,Juan D Navarro-López
Danko Jeremic
G protein-gated inwardly rectifying potassium (GIRK) channels are key regulators of neuronal excitability, making them promising therapeutic targets for central nervous system disorders. Their activation depends on phosphatidylinositol-4,5-...
Discovery of novel MDM2 inhibitors from a Penicillium metabolome library: An integrated phylogenetic, machine learning, and molecular simulation approach [0.03%]
整合系统发育、机器学习和分子模拟方法从一株霉菌代谢产物库中发现新型MDM2抑制剂化合物
Prince Danan Biniyam,Naomi Kayeri,Jesse Ayim Buabeng et al.
Prince Danan Biniyam et al.
Restoring the tumor-suppressor function of p53 by inhibiting its negative regulator, MDM2, represents a significant therapeutic avenue for cancers that maintain wild-type p53. This research aimed to identify new MDM2 inhibitors through a ph...
Ab initio kinetics of ethylene elimination in quinoline and azulene derivatives [0.03%]
茋和螺[4,4]壬二烯衍生物分子中茋二烯丙基自由基消除的从头算反应速率研究
Mohamed A Abdel-Rahman,Mohamed A M Mahmoud,Safinaz H El-Demerdash et al.
Mohamed A Abdel-Rahman et al.
This study examines the gas-phase elimination of ethylene from a series of quinoline and azulene derivatives namely, 2-ethoxyquinoline (2-EQ), 8-ethoxyquinoline (8-EQ), 2-ethoxyazulene (2-EA), and 8-ethoxyazulene (8-EA) using computational ...
Structural repair of mechanical defects in the Mycobacterium tuberculosis outer membrane. A molecular dynamics study [0.03%]
结核分枝杆菌外膜机械损伤的结构修复——分子动力学研究
Alexey V Rozhkov,Alexander V Vasyankin,Ekaterina A Shirokova et al.
Alexey V Rozhkov et al.
The outer membrane of Mycobacterium tuberculosis plays a key role in the pathogen's resistance to environmental stress and antibiotic treatment. The structural defects of the membrane are considered as one of key potential pathways for the ...
Capturing induced-fit effects: A geometry-aware and interpretable framework for robust drug-target affinity prediction [0.03%]
一种几何感知且可解释的药物-靶点亲和力预测稳健框架以捕捉诱导契合效应
Zongrui Sui,Daying Lu,Zhenkun Zhu et al.
Zongrui Sui et al.
Accurate drug-target affinity (DTA) prediction is pivotal for virtual screening, yet practical reliability is often limited by the static treatment of molecular interactions and the "black-box" nature of deep learning models. In biological ...
Electronic, thermoelectric and optical properties of halide double perovskites: A DFT study using GGA, TB-mBJ, and HSE06 [0.03%]
卤化物双钙钛矿的电子、热电和光学性质的第一性原理研究：使用GGA，TB-mBJ和HSE06方法
Sohail Ahmad,Muhammad Sanaullah Shah,Asad Ullah et al.
Sohail Ahmad et al.
Halide-based double perovskites (HDPs) are an emerging class of inorganic quaternary materials that exhibit a wide range of physical properties, making them promising alternatives to conventional functional materials. In this work, a compre...
Elucidating the corrosion inhibition mechanism of benzimidazole-based molecules on carbon steel: An integrated experimental and DFT/DFTB/MD molecular modelling study [0.03%]
基于苯并咪唑分子的碳钢腐蚀抑制机理研究：结合实验与DFT/DFTB/MD分子模拟研究
C Halioui,N Timoudan,J Bensalah et al.
C Halioui et al.
A range of both practical and theoretical methods was employed to dissect the effectiveness of two 2-(Alkylphenyl)-1H-benzo[d]imidazole-1-yl)acetates namely naphthalen-1-yl 2-(2-(p-tolyl)-1H-benzo[d]imidazole-1-yl)acetate (NTMBIA) and napht...
Natural compounds extracted from medicinal herbs in the treatment of Parkinson's disease; Molecular Docking, Molecular Dynamics simulation, and Quantum Mechanical calculations [0.03%]
基于天然化合物的帕金森病药物研究；分子对接、分子动力学模拟及量子力学计算
Ali Ebrahimi,Safie Sarhadinia,Haniyeh Baluch
Ali Ebrahimi
The dopamine D3 receptor (D3R), which belongs to class A of G-protein-coupled receptors (GPCRs), is a promising target and is significantly involved in the pathology of Parkinson's disease progression. This study examines the inhibitory eff...