Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach [0.03%]
纳米多孔C4N用作有毒农药清除剂的量子化学研究方法
Misbah Asif,Hasnain Sajid,Khurshid Ayub et al.
Misbah Asif et al.
The sensing affinity of C4N is the most fascinating topic of research due to its excellent chemical and electronic properties. Moreover, owing to the highly active porous cavity, C4N can easily accommodate foreign molecules. Herein, we stud...
Molecular dynamics simulations reveal the plausible agonism/antagonism mechanism by steroids on androgen receptor mutations [0.03%]
分子动力学模拟揭示类固醇对雄激素受体突变的可能激动/拮抗机制
Abdulkadir Kocak,Muslum Yildiz
Abdulkadir Kocak
Androgen receptors (AR) are the primary drug target in prostate cancer (PCa). There are several drugs developed against its activity for prostate cancer treatment, but cancer cells revive AR signaling against those drugs by using alternativ...
Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matrices [0.03%]
重金属离子Cd(II)，Hg(II)，Pb(II)与木质素基质相互作用的计算研究
Thifany Justo Santos,Juliana Paggiaro,Helhe Daiany Cabral Silva Pimentel et al.
Thifany Justo Santos et al.
Contamination by heavy metal ions, particularly in water resources, is a severe environmental problem. In this study, the interaction of metal ions, namely, Cadmium Cd(II), Mercury Hg(II), and Lead Pb(II), on lignin matrices was investigate...
DFT study of interaction of Palladium Pdn (n = 1-6) nanoparticles with deep eutectic solvents [0.03%]
钯Pdn（n=1-6）纳米粒子与深共熔溶剂相互作用的DFT研究
Hamid Reza Ghenaatian,Mehdi Shakourian-Fard,Vali Alizadeh et al.
Hamid Reza Ghenaatian et al.
In this study, we use density functional theory (DFT) calculations to investigate the stability, reactivity and interactions of Palladium Pdn (n = 1-6) nanoparticles with ChCl:U and ChCl:EG based deep eutectic solvents (DESs). We find that ...
Conformational insights into the C-terminal mutations of human rhodopsin in retinitispigmentosa [0.03%]
人视紫红质C末端突变在色素性视网膜炎中的构象见解
Francesca Picarazzi,Fabrizio Manetti,Valeria Marigo et al.
Francesca Picarazzi et al.
Rhodopsin is a light-sensitive transmembrane receptor involved in the visual transduction cascade. Among the several rhodopsin mutations related to retinitis pigmentosa (RP), those affecting the C-terminal VAPA-COOH motif that is implicated...
Valence non-Lewis density as an approach to describe and measure aromaticity of organic and inorganic molecules [0.03%]
有机和无机分子芳香性的描述和测量的价非lewis密度方法
Mohammad Manassir,Ali H Pakiari
Mohammad Manassir
Based on the linear combination of atomic orbital-molecular orbital by the natural bond orbitals (NBO) theory, the attractive donor-acceptor superposition interaction between filled (Lewis-type) and vacant (non-Lewis-type) orbitals provide ...
Characterizing the potentially neuronal acetylcholinesterase reactivity toward chiral pyraclofos: Enantioselective insights from spectroscopy, in silico docking, molecular dynamics simulation and per-residue energy decomposition studies [0.03%]
针对手性吡虫磷对潜在的神经型乙酰胆碱酯酶反应活性的研究：光谱学，计算机对接，分子动力学模拟及基于残基的能量分解研究提供enantioselective见解
Wei Peng,Tao Wang,Xiang-Rong Liang et al.
Wei Peng et al.
Chiral organophosphorus agents are distributed ubiquitously in the environment, but the neuroactivity of these asymmetric chemicals to humans remains uncertain. This scenario was to explore the stereoselective neurobiological response of hu...
Assembled graph neural network using graph transformer with edges for protein model quality assessment [0.03%]
使用带边图变换器的组装图神经网络进行蛋白质模型质量评估
Shiqi Dong,Shunfang Wang
Shiqi Dong
Acquainting protein's structure is of vital importance to accurately understanding its function. Computational method of deep learning has made great progress in protein structure prediction from sequence, and has the potential to help stru...
Hydration modulates oxygen channel residues for oxygenation of cysteine dioxygenase: Perspectives from molecular dynamics simulations [0.03%]
水合作用调节半胱氨酸双加氧酶氧通道残基的氧合作用：来自分子动力学模拟的视角
Muhammad Tariq,Pemra Ozbek,Syed Tarique Moin
Muhammad Tariq
Cysteine dioxygenase (CDO) regulates the concentration of l-cysteine substrate by its oxidation in the body to prevent different diseases, including neurodegenerative and autoimmune diseases. CDO catalyzes the oxidation of thiol group of l-...
The binding of apo and glucose-bound human serum albumins to a free graphene sheet in aqueous environment: Simulation studies [0.03%]
水环境中载葡萄糖人血清白蛋白和无辅因子的人血清白蛋白与自由石墨烯片的结合：模拟研究
Sirin Sittiwanichai,Deanpen Japrung,Prapasiri Pongprayoon
Sirin Sittiwanichai
Human serum albumin (HSA) is a blood protein serving as a carrier for a wide range of drugs and nutrients. A level of glycated HSA (GHSA) is used as a diabetes biomarker. A graphene-based aptasensor is one of potential techniques to detect ...