Efficiency of QM/MM optimization and fragment molecular orbital calculations for investigating interactions between zinc metalloprotease and its inhibitors [0.03%]
QM/MM优化和片段分子轨道计算在研究锌金属蛋白酶与其抑制剂之间相互作用中的效率
Haruna Sabishiro,Yoshinobu Nagura,Nagomi Chimura et al.
Haruna Sabishiro et al.
In this study, we analyzed the binding characteristics of the zinc (Zn) metalloprotease pseudolysin (PLN) derived from Pseudomonas aeruginosa and its inhibitors at the electronic level to elucidate their interactions with PLN and propose no...
Charge transfer and photophysical properties of DSSCs based on different π-conjugated bridges: DFT and TD-DFT study [0.03%]
基于不同π共轭桥的染料敏化太阳能电池的电荷转移和光物理特性的DFT及TD-DFT研究
Yi Yang,Xin Miao,Chuanlong Liu et al.
Yi Yang et al.
Dye-sensitized solar cells (DSSCs) are photovoltaic devices that directly convert solar radiation into current, in which the dye sensitizer serves as a critical structure that plays a significant role in determining the performance and conv...
Supercapacitor Materials Database Generated using Web Scrapping and Natural Language Processing [0.03%]
利用网络抓取和自然语言处理生成的超级电容器材料数据库
Tikam C Soni,M K Manoj,M L Verma et al.
Tikam C Soni et al.
Electrochemical energy storage plays a vital role in achieving environmental sustainability. Supercapacitors emerge as promising alternatives to batteries due to their high-power density and extended lifespan. Extensive scholarly research h...
Molecular modelling of 6-oxo-5-Sulfanyl-1H-Pyridine-3-Carboxylic acid and its adsorption with the silver complex: Structural, optical, charge transference, dynamics and docking to nipah virus [0.03%]
6-氧代-5-硫烷基-1H-吡啶-3-羧酸的分子建模及其与银复合物的吸附：结构、光学、电荷转移、动力学和对接到尼帕病毒上
R Sravanthi,S Mahalakshmi,Jayavelu Udaya Prakash et al.
R Sravanthi et al.
This investigation employs DFT to evaluate the structural, molecular, and electronic feature variations of 6-oxo-5-sulfanyl-1H-pyridine-3-carboxylic acid in gas alongside various solvent media. The complex interactions occurring within the ...
Computational study of interaction of calixarene with ebola virus structural proteins and its potential therapeutic implications [0.03%]
冠状醚与埃博拉病毒结构蛋白的相互作用及其潜在治疗意义的计算研究
Qazi Mohammad Sajid Jamal,Mohammad Azam Ansari,Ali H Alharbi et al.
Qazi Mohammad Sajid Jamal et al.
Ebola virus (EBOV) is a negative-strand RNA virus that causes hemorrhagic fever and fatal illness in humans. According to WHO, the Ebola virus caused 28,646 fatal cases and 11,323 deaths in West Africa due to hemorrhagic fever and deadly di...
Thermodynamics of homolytic C-H bond cleavage in proteinogenic α-amino acids: Zwitterions in aqueous solution [0.03%]
蛋白质氨基酸中性分子的同源C-H键裂解的热力学：水溶液中的两性离子
Dagmar Štellerová,Erik Klein,Vladimír Lukeš
Dagmar Štellerová
This work provides the systematic M06-2X theoretical study of C-H bond dissociation enthalpies (BDE) in aqueous solution for 21 proteinogenic α-amino acids present in eukaryotes. The results reveal that the formation of zwitterions in an a...
DFT and machine learning integration to predict efficiency of modified metal-free dyes in DSSCs [0.03%]
基于DFT和机器学习集成预测改性无金属染料在 dye-sensitized solar cells 中的效率
Mohammed Madani Taouti,Naceur Selmane,Ali Cheknane et al.
Mohammed Madani Taouti et al.
Power conversion efficiency (PCE) prediction in dye-sensitized solar cells (DSSCs) increasingly relies on computation and machine learning, lowering experimental demands and accelerating materials discovery. In this work we incorporated qua...
Fosamprenavir and Tirofiban to combat COPD and cancer: A drug repurposing strategy integrating virtual screening, MD simulation, and DFT studies [0.03%]
用于对抗COPD和癌症的福沙匹拉韦和替罗非班：整合虚拟筛选、MD模拟和DFT研究的药物再定位策略
Jigme Sangay Dorjay Tamang,Suvankar Banerjee,Balaram Ghosh et al.
Jigme Sangay Dorjay Tamang et al.
Matrix metalloproteinases (MMPs) are involved in different pathophysiological conditions like cancer, COPD, asthma, and inflammatory diseases. Among these MMPs, macrophage metalloelastase is one of the prime targets for COPD, and cancer. Th...
Unravelling selectivity discrepancies of protoporphyrin binding to glutathione transferase: A comparative analysis of molecular dynamic simulated versus implicit solvent-minimized protein models [0.03%]
谷胱甘肽转移酶结合原卟啉的选择性差异：分子动力学模拟与隐式溶剂最小化模型的比较分析
Neo Padi,Sadhna Mathura,Ikechukwu Achilonu
Neo Padi
Schistosomiasis is a neglected tropical disease caused by parasitic trematodes, which are an ongoing global health and veterinary concern owing to their acquired drug resistance pressure to available treatment. There is a need for a new gen...
Inhibitory mechanism of lithospermic acid on the fibrillation of type 2 diabetes associated islet amyloid polypeptide [0.03%]
毛蕊花酸抑制2型糖尿病相关胰岛淀粉样多肽纤维化的机制研究
Anisha Manchanda,Bhupesh Goyal
Anisha Manchanda
The abnormal fibrillation of a 37-residue peptide hormone human islet amyloid polypeptide (hIAPP) is linked with type 2 diabetes (T2D). Pang et al. depicted a prominent role of lithospermic acid (LA) in blocking hIAPP fibrillation and allev...