NeuroBACE-ML: A reliability-aware screening framework for high-throughput prioritization of potent BACE1 inhibitors [0.03%]
神经元 NeuroBACE-ML：一种针对强效 BACE1 抑制剂的高通量优先筛查的可靠性感知框架
Kunal Bhattacharya,Nongmaithem Randhoni Chanu,Dibyajyoti Das et al.
Kunal Bhattacharya et al.
Beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) is a key enzyme in amyloid-β generation and remains an important target in Alzheimer's disease (AD) drug discovery. Here, we present NeuroBACE-ML, a reliability-aware screening ...
Harnessing stylicin to suppress Vibrio harveyi virulence through multi-scale molecular interventions: Transcriptomic and molecular dynamics perspectives [0.03%]
通过多尺度分子干预抑制哈氏弧菌毒力的stylicin作用机制研究：转录组和分子动力学角度分析
Palanichamy Esakkiraj,Ranganathan Sampathkumar,Radhakrishnan Naveenkumar et al.
Palanichamy Esakkiraj et al.
This study evaluated the antibiofilm potential of stylicin from Penaeus vannamei against Vibrio harveyi. Stylicin was found to significantly affect cell morphology and biofilm density, as evidenced by scanning electron microscopy (SEM) imag...
Micro-structural analysis of aqueous uranyl ions (UO22+) during the course of forward and back extraction in A biphasic system using all atom atomistic simulations [0.03%]
利用全原子分子动力学模拟研究联吡啶类两相体系中正向和逆向萃取过程中水相六价铀离子的微观结构演化行为
Arya Das,Sk Musharaf Ali
Arya Das
The extraction and back - extraction are the two important interfacial phenomena which guides the separation of metal ions in a liquid-liquid extraction process having wide ranges of technological applications. The determination of structur...
Applying choline chloride-based hydrophilic deep eutectic solvents for separation of acetonitrile-water solutions: effect of hydrogen bond donor contribution in performance [0.03%]
氯化胆碱基氢键给体对乙腈水溶液分离的影响研究
Safie Farahi,Hamid Reza Mortaheb,Kourosh Tabar Heydar
Safie Farahi
In this study, the effects of two hydrophilic choline chloride-based deep eutectic solvents (DESs) on the liquid-liquid extraction of water from acetonitrile-water (ACN-W) mixtures were investigated. Both studied DESs comprising choline chl...
First-principles insights into the structural, optoelectronic, and thermoelectric properties of lead-free halide double perovskites Rb2AlAgX6 (X = Cl, Br, I) for energy applications [0.03%]
基于第一性原理的铅基氯化物双钙钛矿Rb2AlAgX6(X=Cl，Br，I)的结构、光电子和热电性质研究及能源应用展望
Muhammad Farzik Ijaz,Muhammad Jawad,Se-Hun Kim et al.
Muhammad Farzik Ijaz et al.
This work presents a comprehensive first-principles investigation of the structural, electronic, optical, mechanical, and thermoelectric properties of the lead-free halide double perovskites Rb2AlAgX6 (X = Cl, Br, I) using density functiona...
A machine learning framework for predicting peptide inhibitors of insect voltage-gated sodium channels [0.03%]
一种用于预测昆虫电压门控钠通道肽抑制剂的机器学习框架
Jailan da Silva Sousa,Lucas Sousa Palmeira,Fabrício Santos Barbosa et al.
Jailan da Silva Sousa et al.
Peptides represent environmentally safer and target-specific alternatives to conventional insecticides, offering advantages such as biodegradability and reduced off-target effects. However, their practical application remains limited by the...
In silico screening reveals natural compounds from Ashwagandha, Haritaki, and Tilpushpi as potential inhibitors of tumor-promoting ornithine decarboxylase [0.03%]
基于计算的筛选发现阿育吠陀草药Ashwagandha，Haritaki和Tilpushpi中具有抗肿瘤素鸟氨酸脱羧酶潜力的天然化合物
Preeti Nanda Sahu,Smruti Mishra,Anik Sen
Preeti Nanda Sahu
Ornithine decarboxylase (ODC) is a pyridoxal-5'-phosphate (PLP)-dependent enzyme that catalyzes the rate-limiting step of polyamine biosynthesis, a pathway closely linked to cell proliferation and cancer progression. Frequently upregulated ...
Catalytic performance of La@Mg12O12 as a single atom catalyst toward nitrogen reduction reaction for ammonia generation [0.03%]
La@Mg12O12单原子催化剂的固氮性能研究
Naveen Kosar,Tariq Mahmood,Abdulaziz A Al-Saadi
Naveen Kosar
The catalytic nitrogen reduction reaction (NRR) offers an ecofriendly pathway for ammonia production under ambient conditions, yet the high bond dissociation energy of the N ≡ N triple bond necessitates highly efficient catalysts. Single a...
In silico screening and molecular dynamics simulations of Epicatechin as an inhibitor of EBV LMP1 [0.03%]
Epicatechin作为EBV LMP1抑制剂的分子动力学模拟及虚拟筛选研究
Dayang-Sharyati D A Salam
Dayang-Sharyati D A Salam
Epstein-Barr Virus (EBV) Latent Membrane Protein 1 (LMP1) is a critical oncoprotein and a high-value target for therapeutics against EBV-associated malignancies. This study employed an integrated in silico approach-combining virtual screeni...
DrugAgent: A multi-agent digital biosensor framework for interpretable virtual drug screening [0.03%]
药剂大师：一种可解释的虚拟药物筛选的多智能体数字生物传感器框架
Qian Yang,Xiao-Ting Ma,Teng-Fei Wang et al.
Qian Yang et al.
Virtual screening can be viewed as an in silico biosensor for early-stage drug discovery, where physicochemical descriptors act as multi-modal "signals" and the screening model serves as the sensing and decision unit. However, most existing...