Brussonol and komaroviquinone as inhibitors of the SARS-CoV-2 Omicron BA.2 variant spike protein: A molecular docking, molecular dynamics, and quantum biochemistry approach [0.03%]
基于分子对接、分子动力学和量子生物化学的布鲁松酮和科马罗维喹对SARS-CoV-2奥密克戎BA.2变异株刺突蛋白抑制作用研究
Samuel J M Santos,Antoninho Valentini
Samuel J M Santos
Since late 2019, humanity has faced the challenges posed by the COVID-19 pandemic, caused by the SARS-CoV-2 virus. The continuous evolution of SARS-CoV-2 has led to the emergence of multiple Variants of Concern (VOCs) and Variants of Intere...
Investigation on the effect of Co doping on structure, electronic, and hydrogen storage properties of Mg2FeH6 [0.03%]
Co掺杂对Mg2FeH6结构、电子及储氢性能影响的研究
Li Ping Ding,Fei Yue Qiao,Hong Yuan Xu et al.
Li Ping Ding et al.
Metal hydrides, particularly magnesium-based materials, exhibit excellent hydrogen storage capabilities. Among these, Mg2FeH6 stands out for its high hydrogen storage capacity, but it faces limitations due to low thermodynamic stability and...
A novel in silico approach for identifying multi-target JAK/STAT inhibitors as anticancer agents [0.03%]
一种新颖的计算方法识别针对JAK/STAT通路多个靶点的抗癌多靶标抑制剂
Alessia Bono,Gabriele La Monica,Federica Alamia et al.
Alessia Bono et al.
Apoptosis, or programmed cell death, plays a pivotal role in maintaining cellular homeostasis by eliminating damaged or surplus cells. Dysregulation of signaling pathways, such as JAK/STAT, is implicated in various diseases, rendering them ...
Pathogenic variants in the fibronectin type III domain of leptin receptor: Molecular dynamics simulation and structural analysis [0.03%]
白介素6受体纤连蛋白III型结构域致病突变的分子动力学模拟及结构分析
Takashi Kato,Fumiko Matsuzawa,Nobuhiro Shojima et al.
Takashi Kato et al.
Several case reports have identified leptin receptor (LEPR) variants associated with severe obesity in humans. However, the structure of LEPR has only been partially understood until recently, and few studies have investigated the detriment...
Keto-enol Tautomerism of hydroxy-substituted arenes: Theoretical study and experimental consequences [0.03%]
羟基取代芳烃的酮烯醇互变异构现象：理论研究和实验意义
Andrea Kováčová,Martin Michalík,Horst Hartmann et al.
Andrea Kováčová et al.
In this work, the chemical equilibrium between enol and keto tautomers occurring in phenol, naphthols and selected 29 hydroxy substituted polycyclic aromatic hydrocarbons classified into 4 structural types was investigated. The reaction Gib...
Recent advancements in mechanical properties of graphene-enhanced polymer nanocomposites: Progress, challenges, and pathways forward [0.03%]
石墨烯增强型聚合物纳米复合材料力学性能最新进展：成就、挑战与未来路径
Amir Hamed Mashhadzadeh,Amin Hamed Mashhadzadeh,Boris Golman et al.
Amir Hamed Mashhadzadeh et al.
The versatile properties of graphene-based polymers have captured substantial interest in recent years, making them a topic of significant research focus. This review paper aims to provide an in-depth analysis of the reported mechanical pro...
Dispersion-corrected DFT calculations and dynamic molecular simulations to investigate conformational stability of Lidocaine towards β-CD and HP-β-CD [0.03%]
采用含色散校正的密度泛函理论计算和分子动力学模拟研究利多卡因包合前后构象稳定性变化
Amira Kadri,Ouassila Attoui Yahia,Belgacem Bezzina et al.
Amira Kadri et al.
Lidocaine (LDC) is one of the most important local anaesthesia compounds (LAs), designated to treat acute and chronic pain, especially in clinical applications. In the purpose to improve its lower solubility and bioavailability, numerous re...
Effects of carbon nanotube and alumina doping on the properties of para-aramids: A DFT and molecular dynamics study [0.03%]
碳纳米管和氧化铝掺杂对间位芳纶性能的影响：DFT及分子动力学研究
Chunxin Wang,Longyin Qiao,Jun Xie et al.
Chunxin Wang et al.
Because of its superior mechanical and electrical insulation qualities, paramamid insulating paper is frequently used in the electrical industry. However, a significant barrier preventing it from taking a more prominent role is its low heat...
Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations [0.03%]
基于机器学习和原子计算的MCE数据库胆碱酯酶抑制剂筛选
Quynh Mai Thai,Trung Hai Nguyen,George Binh Lenon et al.
Quynh Mai Thai et al.
Acetylcholinesterase (AChE) is one of the most successful targets for the treatment of Alzheimer's disease (AD). Inhibition of AChE can result in preventing AD. In this context, the machine-learning (ML) model, molecular docking, and molecu...
Exploring the interaction between Fe3+ and REGLE motif of the high-affinity iron permease (Ftr1): An in silico approach [0.03%]
Fe3+与高亲和力铁转运蛋白(Ftr1)的REGLE基序相互作用的计算研究方法探索
Ahana Roy Choudhury,Ayaluru Murali
Ahana Roy Choudhury
Mucormycosis is an invasive fungal infection with high mortality rate in immunocompromised individuals. Due to COVID-19 pandemic, the disease has resurfaced recently and lack of appropriate antifungals resulted in a poor outcome in patients...