First-principles insight into the multifunctional properties of tetragonal Zintl-phase CsCd4As3: From dynamical stability to thermoelectric performance [0.03%]
四角Zintl相CsCd4As3多功能性质的第一性原理研究：从动力学稳定性到热电性能
A Jabar,Z Fadil,S Idrissi et al.
A Jabar et al.
This paper provides a theoretical analysis of the structure, electronic structure, optical, and thermoelectric properties of the tetragonal CsCd4As3 using first-principle calculations based on density functional theory. The stability of CsC...
Glycation induced active site disruption of Biliverdin IXβ reductase: A molecular dynamics approach [0.03%]
高级糖基化对血红素氧化还原蛋白B活性位点影响的分子模拟研究
Jayanth Jeevanandam,P Esackimuthu,K Bhuvana et al.
Jayanth Jeevanandam et al.
Flavin reductase (FR), also known as Biliverdin IXβ Reductase (BLVRB), is a monomeric enzyme belonging to the short-chain dehydrogenase/reductase (SDR) protein family, characterized by its NADPH-dependent catalytic conversion of biliverdin...
In silico identification of NPACT-derived PAK1 inhibitors using machine learning, molecular docking, and dynamic simulation approaches [0.03%]
基于机器学习、分子对接及动态模拟的NPACT衍生物PAK1抑制剂的虚拟筛选与活性验证研究
Ha Nguyen Xuan,Chau Le Thi My,Thuy Phan Thi
Ha Nguyen Xuan
P21-activated kinase 1 (PAK1) is a key serine/threonine kinase involved in cytoskeletal remodeling, cell proliferation, and survival, and its aberrant activation has been strongly associated with tumorigenesis in multiple cancer types. Owin...
Regulation of charge transfer and photophysical properties of porphyrin-based hole transport materials by functional group substitution: DFT and TD-DFT investigations [0.03%]
基于卟啉的空穴传输材料的电荷转移和光物理性质的功能基团取代调控：DFT与TD-DFT研究
Xueling Zhang,Ying Yu,Peng Song et al.
Xueling Zhang et al.
Hole transport materials (HTMs), which are integral constituents of perovskite solar cells (PSCs), play a crucial role in determining their photovoltaic efficiency and long-term stability. This study used quantum chemistry methods to theore...
Molecular insights into the dual-glycoprotein surface layer of the oral bacterium Tannerella serpentiformis [0.03%]
舌形红环赖菌双糖蛋白表面层的分子见解
Stephanie Grill-Walcher,Andreas Breitwieser,Muhammad Afzal et al.
Stephanie Grill-Walcher et al.
Surface (S-) layers are widespread proteinaceous lattices that form the outermost cell envelope in many bacteria and archaea, yet the molecular organization of multi-protein S-layers remains poorly understood. Tannerella serpentiformis, a l...
Structure-based E-pharmacophore guided in silico repurposing of clinically approved drugs targeting methionyl-tRNA synthetase against leishmaniasis [0.03%]
基于结构的E-药效团引导的计算筛选临床批准药物以甲硫氨酰tRNA合成酶为目标抗利什曼病药物筛选
Gauri Karande,Jatin Malik,Rafael Balaña Fouce et al.
Gauri Karande et al.
Leishmaniasis is a neglected tropical disease caused by Leishmania parasites and is associated with more than 1.3 million cases annually. The current therapeutic options include pentavalent antimonials, miltefosine, and amphotericin B, but ...
Cheminformatics analysis, machine learning-based QSAR model building and virtual screening: identification of dual ROCK1 and TGFBR1 inhibitors for the treatment of cancer metastasis [0.03%]
化学信息学分析、基于机器学习的QSAR模型构建和虚拟筛选：识别双ROCK1和TGFBR1抑制剂以治疗癌症转移
Bikashita Kalita,Mohane Selvaraj Coumar
Bikashita Kalita
Rho-associated coiled-coil kinase 1 (ROCK1) and Transforming Growth Factor Beta Receptor 1 (TGFBR1) are pivotal mediators of epithelial-mesenchymal transition (EMT), cytoskeleton remodeling, cell adhesion, and cancer metastasis. Their simul...
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-...