Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response [0.03%]
含过量电子的Oxacarbon超碱性C3X3Y3(X=O,S和Y=Li，Na，K)簇作为优异的静态和动态非线性光学响应化合物
Atazaz Ahsin,Khurshid Ayub
Atazaz Ahsin
An intriguing class of excess electron oxacarbon superalkali clusters is explored for nonlinear optical response through density functional theory (DFT) methods at CAM-B3LYP/6-311++G(d,p). These superalkali clusters shows noticeable binding...
Tetrazoles as PPARγ ligands: A structural and computational investigation [0.03%]
四氮唑类PPAR伽马配体的结构和计算研究
Karina de Paula,Jademilson C Santos,Ana Carolina Mafud et al.
Karina de Paula et al.
Diabetes is an important chronic disease affecting about 10% of the adult population in the US and over 420 million people worldwide, resulting in 1.6 million deaths every year, according to the World Health Organization. The most common ty...
Modelling studies reveal the importance of the C-terminal inter motif loop of NSP1 as a promising target site for drug discovery and screening of potential phytochemicals to combat SARS-CoV-2 [0.03%]
模型研究揭示了NSP1的C端互作模体环作为药物发现和筛选潜在植物化学物质以对抗SARS-CoV-2的重要目标位点性质
Dhamodharan Prabhu,Sundaraj Rajamanikandan,Muthusamy Sureshan et al.
Dhamodharan Prabhu et al.
COVID-19 pandemic causative SARS-CoV-2 coronavirus is still rapid in progression and transmission even after a year. Understanding the viral transmission and impeding the replication process within human cells are considered as the vital po...
Structural insights from an in silico molecular docking simulation of complement component 3a receptor 1 with an antagonist [0.03%]
补体成分3a受体1与拮抗剂的分子对接模拟结构见解
Kensuke Misawa,Yoshiya Sugai,Taketoshi Fujimori et al.
Kensuke Misawa et al.
Complement component 3a receptor 1 (C3aR) is an anaphylatoxin receptor that mediates inflammatory processes. Although considerable effort has gone into discovering the antagonists and agonists of C3aR, structural insights are required to se...
M Shahamirian,S M Azami
M Shahamirian
Intramolecular hydrogen bonding is evaluated in three different amino acids encapsulated in C60 fullerene in the context of electron density analysis. While conventional intramolecular hydrogen bonding in isolated amino acids are dominated ...
In silico approach for identifying natural lead molecules against SARS-COV-2 [0.03%]
计算方法筛选针对SARS-CoV-2的天然先导分子
Shiv Shankar Gupta,Ashwani Kumar,Ravi Shankar et al.
Shiv Shankar Gupta et al.
The life challenging COVID-19 disease caused by the SARS-CoV-2 virus has greatly impacted smooth survival worldwide since its discovery in December 2019. Currently, it is one of the major threats to humanity. Moreover, any specific drug or ...
Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties [0.03%]
通过调节寡聚硫亚胺硅烷衍生物的光学和电学性质研究其光伏性能
Rubab Sikandar,Afifa Farhat,Rasheed Ahmad Khera et al.
Rubab Sikandar et al.
Four new Donor-Acceptor (D-A) type oligothiophenes based structures (C1-C4) were designed by substituting different acceptors moieties around tetrahedral silicon core to simulate their photovoltaic properties. Density functional theory (DFT...
Effect of molecular properties of the protein-ligand complex on the prediction accuracy of AutoDock [0.03%]
蛋白质-配体复合物的分子性质对AutoDock预测精度的影响
Dinesh Kumar Sriramulu,Sun-Gu Lee
Dinesh Kumar Sriramulu
Molecular docking approach has been extensively used to predict the ligand's binding conformation in the binding pocket of protein. However, its prediction accuracy is still limited and highly dependent on target protein-ligand complexes. I...
Fibril fragments from the amyloid core of lysozyme: An accelerated molecular dynamics study [0.03%]
乳酸脱氢酶淀粉样核心的纤维片段：加速分子动力学研究
Elena A Ermakova,Olga N Makshakova,Yuriy F Zuev et al.
Elena A Ermakova et al.
Protein aggregation and formation of amyloid fibrils are associated with many diseases and present a ubiquitous problem in protein science. Hen egg white lysozyme (HEWL) can form fibrils both from the full length protein and from its fragme...
Interaction of epoxy-based hydrogels and water: A molecular dynamics simulation study [0.03%]
基于环氧树脂的水凝胶与水之间的相互作用——分子动力学模拟研究
Juganta K Roy,Henry P Pinto,Jerzy Leszczynski
Juganta K Roy
Biomaterials play a crucial role in tissue engineering as a functional replacement, regenerative medicines, supportive scaffold for guided tissue growth, and drug delivery devices. The term biomaterial refers to metals, ceramics, and polyme...