A computational study on the adsorption and sensing of gabapentin by pristine and doped B12N12 nanocages [0.03%]
Seyda Aydogdu
Seyda Aydogdu
Gabapentin, one of the widely used antiepileptic drugs in the world, is found in aquatic environments because it cannot be completely removed by wastewater treatment techniques. Especially in the recent years, its accumulation in the aquati...
Milad Aryanpour,Mahdi Sahebi
Milad Aryanpour
This study employs molecular dynamics simulations to investigate the performance of a three-layer graphene oxide (GO) membrane for water desalination, focusing on the effects of geometric parameters, including pore radius, interlayer spacin...
Pre-trained language model-based similarity relationship network approach for Drug-Target Interaction prediction [0.03%]
Jilong Bian,Limin Wei,Shandong Yang et al.
Jilong Bian et al.
The rapid progress of drug and protein language models has enabled their application across a broad spectrum of biological prediction tasks, where they have consistently demonstrated remarkable predictive power. Recently, these models have ...
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...