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...
CFlowAMP: Property controllable De Novo AMP design via integrating ESM-2 with conditional flow matching [0.03%]
CFlowAMP：通过整合ESM-2与条件流匹配进行可调控从头开始的AMP设计
Jia Chen,Yongquan Jiang,Kuanping Gong et al.
Jia Chen et al.
The escalation of antimicrobial resistance (AMR) has become a major global public health threat, creating an urgent need for novel antimicrobial therapeutics. Antimicrobial peptides (AMPs), owing to their unique mechanisms of action and low...
Electronic structure and spin delocalization in Blatter radical derivatives: A computational study [0.03%]
布吕特勒自由基衍生物的电子结构及自旋离域性：基于理论计算的研究
Ying Gao,Yong Wu,Bo Ren et al.
Ying Gao et al.
Blatter radicals are well known for their exceptional thermodynamic stability. Here, a systematic density functional theory (DFT) investigation was carried out on the Blatter radical and its derivatives (1-7, 2-X, 3-X and 7-X) to explore ho...
Molecular dynamics simulations to investigate Mycobacterium tuberculosis DNA-gyrase-fluoroquinolone complexes [0.03%]
分子动力学模拟研究结核杆菌DNA回旋酶-氟喹诺酮复合物
Iglika Lessigiarska,Petko Alov,Antonia Diukendjieva-Todorova et al.
Iglika Lessigiarska et al.
The widespread use of fluoroquinolone antibiotics to treat Mycobacterium tuberculosis (Mtb) infections has led to a rise in fluoroquinolone-resistant Mtb strains, mainly due to specific mutations in the target DNAgyrase. To overcome this re...