Noncovalent guest-host interactions unlock the potential of MOFs for anesthetic xenon recovery: GCMC and DFT insights into real anesthetic conditions [0.03%]
非共价客体-主体相互作用释放MOFs对麻醉剂氙气回收的潜力：GCMC和DFT对实际麻醉条件的见解
Tuğçe Gökdemir,Yeliz Gurdal
Tuğçe Gökdemir
Innovative designs offering cost-effective and highly efficient methods for xenon (Xe) recovery are becoming important for developing sustainable applications. Recently, the use of metal-organic frameworks (MOFs) has shown promise as candid...
DFT insights of the physical, optoelectronic, and energy loss function features of Cd-doped Bi2O3 oxide materials for photocatalytic applications [0.03%]
Cd掺杂Bi2O3氧化物材料在光电催化应用中的物理、光电子和能量损失函数特征的DFT分析
Farah Fahim,Muhammad Ramzan,Muhammad Waqas Mukhtar et al.
Farah Fahim et al.
Photocatalytic water splitting is viable for sustainable H2 production, utilizing water and solar energy through efficient photocatalysts. The first-principles method was employed to investigate the photocatalytic performance of cubic Bi2O3...
Effect of metal ions in Baijiu on cluster formation of water, ethanol, acetic acid and ethyl acetate molecules: Molecular dynamics and density functional theory studies [0.03%]
金属离子对白酒中水、乙醇、乙酸和乙酸乙酯分子团簇形成的影响：分子动力学和密度泛函理论研究
Chen Manjiao,Jiang Qianxi,Yu Jinlong et al.
Chen Manjiao et al.
Metal ions in Baijiu play an important role in the formation of liquor flavor, but their molecular mechanism has not been studied yet. In this study, molecular dynamics was used to calculate the radial distribution function (RDF), coordinat...
Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation [0.03%]
基于结构药效团建模、机器学习和分子动力学模拟计算发现新型PI3KC2α抑制剂
Bana Katrib,Ahmed Adel,Mohammed Abadleh et al.
Bana Katrib et al.
PI3KC2α is a lipid kinase associated with cancer metastasis and thrombosis. In this study, we present a novel computational workflow integrating structure-based pharmacophore modeling, machine learning (ML), and molecular dynamics (MD) sim...
Efficient TF-IDF method for alignment-free DNA sequence similarity analysis [0.03%]
一种高效的无比对TF-IDF方法用于DNA序列相似性分析
Emre Delibaş
Emre Delibaş
This study proposes a pioneering alignment-free approach for the analysis of DNA sequence similarity. The method employs the representation of DNA sequences as n-grams, a technique that involves the adaptation of the Term Frequency-Inverse ...
Identification of small covalent inhibitors targeting DsbA using virtual screening, covalent docking, and molecular dynamics simulations [0.03%]
利用虚拟筛选、共价对接和分子动力学模拟鉴定靶向DsbA的小分子共价抑制剂
Yuxiang Ren,Yuqiao Xin,Rongxi Zhu et al.
Yuxiang Ren et al.
Antimicrobial resistance (AMR) is a growing global health threat, highlighting the urgent need for new therapeutic strategies. The development of bacterial antivirulence agents and antibiotic adjuvants offers two promising strategies for co...
Novel flucytosine salt: Structure, Hirshfild surface analysis, morphology, FIMs, and computational studies [0.03%]
新型氟胞嘧啶盐：结构、Hirshfild表面分析、形态、FIMs及计算研究
Hela Ferjani
Hela Ferjani
5-Flucytosine (FC) exhibits an advanced solid-state structure, which presents challenges for its pharmaceutical development. This paper presents experimental, and theoretical studies of a novel pharmaceutical salt, fluorocytosinium chloride...
Computational design and structural insights into quinazoline-based lead molecules for targeting PARP10 in cancer therapy [0.03%]
基于喹唑啉的先导分子的计算设计和结构见解，用于癌症治疗中针对PARP10的目标设定
Revathi Gnanavelou,Manikandan Jayaraman,Jeyakanthan Jeyaraman et al.
Revathi Gnanavelou et al.
Quinazoline scaffolds, a class of nitrogen-containing heterocyclic compounds, are considered a "privileged structure" in drug development due to their broad physiological activities and significant therapeutic potential. Many anti-breast ca...
DFT study of pure and Pt-decorated BN nanocone as a nanocarrier for nitrosourea anticancer drug [0.03%]
纯和Pt修饰的BN纳米锥作为硝基脲类抗癌药物纳米载体的DFT研究
Yousef A Bin Jardan,Fadhel F Sead,Dharmesh Sur et al.
Yousef A Bin Jardan et al.
In this current study, the effectiveness of both the Pt-coated BN nanocone (BNC) and pristine in detecting and drug delivery of nitrosourea anticancer (NU) drugs were analyzed using periodic DFT. Research examines how the drug molecules ads...
Yun-Qiao Ding,Qiu-Hong Mou,Tao Wang et al.
Yun-Qiao Ding et al.
The present calculations at the B3LYP/6-31G (d) level confirm that the cyclization-degradation of silazanes proceeds via two mechanisms: Si-N bond interchange and hydrogen abstraction. The energy barrier for hydrogen abstraction is approxim...