Probing gold cluster- Purine nucleobase interactions in aqueous environment: Insights from quantum mechanics and molecular simulation [0.03%]
量子力学及分子模拟研究水溶液中金簇与嘌呤碱基的相互作用
Fatemeh Metvai,Sepideh Ketabi,Reza Rajaie Khorasani et al.
Fatemeh Metvai et al.
This study explored the binding interactions between gold clusters (Aun, where n = 1-20) and DNA nucleobases, specifically adenine and guanine, aiming to uncover opportunities for use in biosensors, targeted drug transport, and similar biom...
Inhibitory potential of Morus alba leaf extract and its phytoconstituent against SARS-CoV-2 main protease: An integrative in silico and in vitro analysis [0.03%]
桑叶提取物及其植物有效成分对抗SARS-CoV-2主要蛋白酶的抑制潜力：整合式体外和体内分析
Ayesha Malik,Sobia Noreen,Bushra Ijaz
Ayesha Malik
The SARS-CoV-2 3CLpro is crucial for viral replication and is therefore recognized as a promising drug target. In this study, the 3CLpro gene was cloned and transiently expressed in CHO cells to establish a functional in vitro drug screenin...
Molecular dynamics insights into the selective adsorption of biogenic amines by a crosslinked β-cyclodextrin-citric acid polymer [0.03%]
分子动力学揭示交联的β-环糊精-柠檬酸聚合物选择性吸附生物胺的机制
Melody Houshmand,Saeed Nojavan,Mahdi Zarif
Melody Houshmand
Crosslinked cyclodextrin (CD)-based polymers, particularly those formed with citric acid (CA), have demonstrated promising potential for the adsorption of polar trace contaminants due to their environmentally benign nature and tunable physi...
XGNN: A chemometric dual-tower model for predicting aqueous solubility [0.03%]
基于化学信息学的双塔模型预测水中溶解度问题
Bin Pan,Shuangcai Li,Xiaoyu Hou et al.
Bin Pan et al.
Quantitative prediction of aqueous solubility (logS) is of great importance; however, achieving high-accuracy modelling remains challenging due to the structural diversity of molecules and variations in the quality of experimental data. To ...
Computational investigation of diphenyl sulfone based thermally activated delayed fluorescence materials and their optoelectronic properties [0.03%]
基于二苯砜的热激活延迟荧光材料及其光电性能的计算研究
Murat Dastemir,Ekinsu Gürsöz,Erol Yildirim
Murat Dastemir
This study investigates the influence of molecular structure on the thermally activated delayed fluorescence (TADF) mechanism through theoretical calculations. Experimentally verified TADF emitters and their structural derivatives were anal...
Electrocatalytic potentials of biochars derived from Dioscorea bulbifera peel for hydrogen evolution reactions- experimental and tight binding quantum chemical study [0.03%]
以薯蓣块茎皮为原料的生物炭电催化析氢性能研究-实验与量子化学计算结合的方法
Edith C Unoka,J U Iyasele,I E Uwidia et al.
Edith C Unoka et al.
This study reports the electrocatalytic characteristics of biochars prepared from Dioscorea bulbifera seed peel for hydrogen evolution reactions (HERs) through the electrochemical and tight binding quantum chemical study. The biochars obtai...
Molecular insights into SEN177 binding to human glutaminyl cyclase: a combined MD and DFT study [0.03%]
基于MD和DFT的 SEN177与人类谷氨酰胺环化酶相互作用的分子机制研究
Jingjing Li,Haolin Zhang,Xinyu Zhou et al.
Jingjing Li et al.
Aberrant upregulation of human glutaminyl cyclase (hQC) is associated with the onset and progression of neurodegenerative disorders, notably Alzheimer's disease and Huntington's disease. Consequently, inhibition of hQC activity represents a...
A theoretical investigation reveals that pyrazylene-doped grephene oxide nanosheets have remarkable stability and nonlinear optical response [0.03%]
理论研究发现吡唑烯掺杂的氧化石墨烯纳米片具有优异的稳定性和非线性光学响应
Ali Raza Ayub,Naeem Afzal,Salba et al.
Ali Raza Ayub et al.
The group of organic compounds known as pyrazylene is incredibly versatile, especially in nonlinear optical (NLO) materials, whose special qualities have significant uses. Using graphene oxide as a central core/π-spacer between the donor a...
Decoding structural and dynamic determinants of Tropifexor-FXR binding: A comprehensive computational analysis [0.03%]
解码Tropifexor-FXR结合的结构和动力学决定因素：全面计算分析
Suman Sinha,Ram Kumar
Suman Sinha
Farnesoid X receptor (FXR) is a nuclear receptor considered a prominent therapeutic target associated with diseases such as non-alcoholic fatty liver disease, diabetes, and atherosclerosis. Tropifexor is a selective FXR agonist that shows p...
Integrative computational pipeline for the in silico prioritization of potential KIF11-targeting drug candidates in glioblastoma [0.03%]
基于计算的综合分析管道，用于优先确定胶质母细胞瘤中潜在的KIF11靶向药物候选物
Haseeb Nisar,Kashif Iqbal Sahibzada,Abbas Khan et al.
Haseeb Nisar et al.
Glioblastoma multiforme (GBM) is the most aggressive primary brain tumor of the central nervous system and remains associated with poor prognosis. Although treatment strategies have improved, the blood-brain barrier (BBB) continues to imped...