Effect of isomerism, inter-ring torsion angle and chain length in structural and electronic properties of oligothiophenes: computational study [0.03%]
同分异构、环间扭角及链长对寡聚噻吩结构和电子性质的影响：计算研究
Belgacem Bezzina,Safia Himri,Mohamed Tayeb Abedghars et al.
Belgacem Bezzina et al.
Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) methods are employed to investigate the influence of isomerism and inter-ring torsion angle on the energetic, electronic, and structural properties of bithiophenes. Furthermore...
Electronic structures, bonding aspects and photophysical properties of N-heterocyclic carbene manganese complexes: DFT and TDDFT exploration [0.03%]
N-杂环卡宾锰配合物的电子结构、成键特性及光物理性质：密度泛函理论和时间依赖密度泛函理论研究
Mukhtar Ahmed,Manjeet Kumar,Subodh et al.
Mukhtar Ahmed et al.
Here we explored the influence of axial ligands on the structural, electronic, and photophysical properties of Mn(II)(TPP)(1,3-Me2Imd)(L) complexes, where L = -NH3, -OCH3, -SH, -Cl, and -NO2, using density functional theory (DFT) and time-d...
Evaluating the binding potency of the carbapenem (T208) ligand and modelled non-halogen (NH2 and SH) and halogen (Br, Cl, F) derivatives in Mycobacterium tuberculosis L. D-transpeptidase [0.03%]
评估碳青霉烯类（T208）配体及模型非卤素（NH2和SH）和卤素（溴、氯、氟）衍生物在结核分支杆菌L型转肽酶上的结合效力
Duraisamy Thirumeignanam,Palanisamy Deepa,Balasubramanian Sundarakannan
Duraisamy Thirumeignanam
Improvements in medication are required because number of tuberculosis (TB)-related deaths increase during COVID-19 pandemic. Reducing efficiency of current therapeutic agents require creation of novel medications that aim specific targets ...
Generating a vast chemical space for high polar surface area triphenylamine polymers by machine learning-DFT calculations assisted reverse engineering for photovoltaics [0.03%]
基于机器学习-DFT计算辅助的逆向工程生成高极性表面积三苯胺聚合物化学空间用于光伏领域
Abrar U Hassan,Mamduh J Aljaafreh
Abrar U Hassan
The total polar surface area (TPSA) is a crucial parameter in photovoltaic (PV) materials, as it directly influences their solubility, processability, and device performance. This study leverages machine learning-assisted reverse engineerin...
Exploring the capability of tetra-penta-octagonal (TPO) graphene as anode material for sodium storage via DFT and AIMD calculations [0.03%]
基于DFT和AIMD计算探究四-五-八元环(TPO)石墨烯储钠性能及其机理
Nafis Ahmad,Anjan Kumar,Munther Kadheem et al.
Nafis Ahmad et al.
Batterie energy storage systems (BESSs) have a critical role in today's human society. Sodium-ion batteries (SIBs) have been introduced as potential BESSs for human demands. Herein, we probed the sodium storage characteristics of tetra-pent...
Investigation of the temperature effect on the properties of biological nanomembranes with different concentrations of cholesterol using molecular dynamics simulation [0.03%]
基于分子动力学模拟研究不同胆固醇浓度下单层生物纳米膜的力学性质及温度效应
Armin Jarahi Khameneh,Azadeh Kordzadeh,Abbas Rastgoo et al.
Armin Jarahi Khameneh et al.
The cell membrane is the outermost boundary of the cell, and its role is to protect the cell. Drugs must first pass through the membrane to enter the cell; therefore, investigating the properties of the bilayer membrane is of great importan...
In silico screening of peptide inhibitors targeting α-synuclein for Parkinson's disease [0.03%]
针对帕金森病的α-突触核蛋白肽抑制剂的计算机筛选研究
Gulsah Gul
Gulsah Gul
Parkinson's disease affects cognitive, motor, and autonomic functions due to nervous system degeneration. Though no cure exists, medications and therapies can help alleviate symptoms, but their effectiveness diminishes as the disease progre...
Elucidating OASL-RNA Interactions: Structural and energetic insights into vault RNAs binding [0.03%]
阐明OASL与RNA的相互作用：向导RNAs结合结构和能量学洞察
Erick Bahena-Culhuac,Rodolfo Daniel Avila-Avilés,José Manuel Hernández-Hernández et al.
Erick Bahena-Culhuac et al.
Oligoadenylate synthetase-like (OASL) proteins play an essential role in the innate immune response by detecting RNA molecules and modulating antiviral signalling pathways. This study investigated the structural and functional dynamics of O...
Harnessing computational tools for drug discovery: An integrated computational approach to identify potential BACE-1 inhibitors [0.03%]
利用计算工具进行药物发现：一种集成的计算方法来识别潜在的BACE-1抑制剂
Usman Shareef,Muhammad Kazim Zargaham,Ahsan Ibrahim et al.
Usman Shareef et al.
The hallmark of Alzheimer's disease (AD), a progressive neurodegenerative condition, is the buildup of amyloid-beta (Aβ) plaque, which is mainly caused by β-secretase 1 (BACE-1) activity. BACE-1 inhibition is a potentially effective treat...
Supervised machine learning and molecular docking modeling to identify potential Anti-Parkinson's agents [0.03%]
基于监督学习和分子对接模型鉴定潜在的帕金森病治疗药物
Adib Ghaleb,Adnane Aouidate,Mohammed Aarjane et al.
Adib Ghaleb et al.
Parkinson's disease is a neurodegenerative condition that affects the brain's neurons, and causes malfunction of nerve cells and their death. A neurotransmitter called dopamine interacts with the part of the brain in charge of coordination ...