AlphaFold-driven structure-guided identification of NS5 RdRp-targeting antiviral leads against Kyasanur Forest Disease Virus [0.03%]
基于AlphaFold的结构导向鉴定针对Kyasanur森林病病毒NS5复制酶靶点的抗病毒先导化合物
K Ajith Kumar,Niranjana Rajesh,Leona Dcunha et al.
K Ajith Kumar et al.
With no approved antiviral treatments currently available, Kyasanur Forest Disease Virus (KFDV) remains a serious and neglected tick-borne flavivirus posing a significant public health concern endemic to India. To address this therapeutic g...
Mechanistic and topological insights into the Curtius rearrangement of N,N-dimethylcarbamoyl azide: A quantum chemical study [0.03%]
量子化学研究氮甲基氨基甲酸叠氮酯的库尔特重排反应的机理和拓扑学观点
Marzie Rastaghi,Behzad Chahkandi,Ehsan Zahedi
Marzie Rastaghi
A comprehensive theoretical study was conducted on the thermal Curtius rearrangement of N,N-dimethylcarbamoyl azide in its syn and anti conformations, examining both concerted and stepwise pathways in the gas phase and various solvents. The...
Advance sensing of high energy explosive: A DFT-Based study of C5N framework performance [0.03%]
基于DFT的C5N骨架高能炸药检测性能研究
Rahul Tiwari,Mamta Gautam,Shweta Sharma et al.
Rahul Tiwari et al.
The detection of explosive materials is essential for environmental safety, and military monitoring. In this work, a pyridine-based C5N covalent framework surface was investigated as a sensing material for the detection of explosive molecul...
Insights from molecular dynamics and metadynamics simulations into nucleotide-regulated and species-specific conformational dynamics of Era GTPase [0.03%]
分子动力学和元动力学模拟揭示核苷酸调节的和物种特异性的Era鸟苷三磷酸酶结构域动态特性
K M Kavya,N Upendra,C Guruswaroop et al.
K M Kavya et al.
Era, an essential GTPase in Escherichia coli, is involved in ribosome biogenesis by associating with the 30S ribosomal subunit in its GTP bound state. However, the molecular mechanism underlying its nucleotide-dependent association and diss...
Solvent-driven backbone chain distribution in bulk of P3HT film: Effect on the microstructure via molecular dynamics simulations [0.03%]
基于分子动力学模拟的P3HT薄膜体相溶剂引发的主链分布及其对微结构的影响
Ranylson Marcello L Savedra,Jorge O R Figueroa,Marlene Notélio B L de Morais et al.
Ranylson Marcello L Savedra et al.
Regioregular poly(3-hexylthiophene) (P3HT) thin films are commonly used as a benchmark for evaluating new p-type or donor conjugate molecules. However, predicting the electronic behavior of organic semiconductors remains challenging due to ...
Integrating molecular representations for machine learning-based virtual screening of Glutaminyl Cyclase inhibitors [0.03%]
基于机器学习的谷氨酰胺 cyclase 抑制剂虚拟筛选的分子表征整合
Hoang Manh Ha,Hoang Trung Tung,Nguyen Viet Anh et al.
Hoang Manh Ha et al.
Secretory Glutaminyl Cyclase (sQC) catalyzes the formation of pyroglutamate amyloid-β (pE-Aβ), a highly aggregation-prone and neurotoxic species. In this study, we developed a deep learning model that combines ChemBERTa pre-trained embedd...
Ligandability assessment of the LAG-3 D1 domain enables discovery of a small-molecule inhibitor [0.03%]
LAG-3 D1 域配体结合能力的评估及其小分子抑制剂的发现
Nelson García-Vázquez,Moustafa T Gabr
Nelson García-Vázquez
LAG-3 is an emerging immune checkpoint whose extracellular D1 domain engages MHC class II through a broad protein-protein interface traditionally considered difficult to modulate with small molecules. To evaluate the ligandability of this r...
A computational study on the adsorption and sensing of gabapentin by pristine and doped B12N12 nanocages [0.03%]
计算研究纯和掺杂的B12N12纳米笼吸附和检测加巴喷丁的方法
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...
Water desalination using a multilayer graphene oxide membrane: a molecular dynamics study [0.03%]
用于海水淡化的多层石墨烯氧化膜的分子动力学研究
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%]
基于预训练语言模型的相似关系网络的药物靶点相互作用预测方法
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 ...