Unveiling the mechanism of action of Cymarin in combating breast cancer: An integrated computational analysis [0.03%]
卡马林抗乳腺癌作用机制研究：一种整合的计算方法
Hung Duc Nguyen
Hung Duc Nguyen
Breast cancer remains a critical worldwide health issue, accounting for approximately 2.3 million new diagnoses and 665,684 deaths in 2022, underscoring the urgent need for novel interventions. This investigation examined Cymarin's potentia...
Unveiling the functional properties of Rb based halide double perovskites via first principle calculations [0.03%]
基于第一性原理计算的Rb系卤化物双钙钛矿的功能性质研究
Karishma Sharma,Hansraj Karwasara,Nidhi Choudhary et al.
Karishma Sharma et al.
The rapid escalation in overall energy demand and the urgent need for sustainable alternatives have accelerated research on halide double perovskites (HDPs) which have potential for energy conversion and optoelectronic applications. In pres...
Accurate identification and volume computation of molecular interaction regions over 3D triangular meshes [0.03%]
三维三角网格分子相互作用区域的精确识别与体积计算方法研究
Liang Zhao,Fangting Li,Xiaohua Liu et al.
Liang Zhao et al.
To facilitate the rapid prediction of optimal conformations of chiral catalysts and substrates, we previously proposed two slicing-based methods for computing interacted volumes between molecules. However, the accuracy of these methods is l...
Screening and classification of anti-angiogenic VEGFR2 inhibitors with supervised machine learning, deep learning and molecular docking and molecular dynamics simulation [0.03%]
基于监督机器学习、深度学习及分子对接和分子动力学模拟的抗血管生成VEGFR2抑制剂筛选与分类
Leila Karami,Sara Heidari,Arman Dinarvand
Leila Karami
Vascular Endothelial Growth Factor Receptor 2 (VEGFR2) is a critical therapeutic target in cancer due to its role in pathological angiogenesis and tumor progression. Despite available FDA-approved VEGFR2 tyrosine kinase inhibitors (TKIs), c...
Computational insights into fenbendazole encapsulation by Cucurbit[n]urils (n = 7, 8): Implications for drug delivery and nanocarrier design through integrated structural, electronic, thermodynamic, and spectroscopic investigations [0.03%]
基于CB[n](n=7,8)分子笼的苯并咪唑药物包封机制：集结构、电子、热力学及谱学于一体的计算研究
Mohammed I Alomari,Taher S Ababneh,Jamal N Dawoud et al.
Mohammed I Alomari et al.
Fenbendazole (fenben), a benzimidazole anthelmintic with emerging anticancer potential, faces significant challenges in clinical applications due to its poor aqueous solubility and potential toxicity at high doses. To address these limitati...
Extended carbon nanocones derived from non-graphene two-dimensional allotropes: A combined DFT and molecular dynamics study [0.03%]
基于非石墨烯二维同素异形体的扩展碳纳诺锥：结合DFT与分子动力学的研究
David L Azevedo,Samir S Coutinho,Willian O Santos et al.
David L Azevedo et al.
We report a combined density functional theory (DFT) and reactive molecular dynamics investigation of extended carbon nanocones (xCNCs) derived from non-graphene two-dimensional carbon allotropes. Four precursor monolayers were investigated...
Polyphenols as novel NPC1L1 inhibitors: A computational study of natural cholesterol uptake blockers [0.03%]
新型NPC1L1抑制剂的多酚化合物：胆固醇吸收阻滞剂的计算研究
Shashank Rao Padubidri,Shakiba Shah,Nasri Thaha et al.
Shashank Rao Padubidri et al.
Niemann-Pick C1-Like 1 (NPC1L1) is the primary intestinal transporter responsible for dietary cholesterol absorption and a validated therapeutic target for hypercholesterolemia; however, the long-term use of the FDA-approved inhibitor ezeti...
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...